(3R,4S)-4-amino-1-propan-2-ylpyrrolidine-3-carbonitrile;4-fluoro-1-propan-2-ylpyrrolidin-3-amine;methane;(3S)-4-methyl-1-propan-2-ylpyrrolidin-3-amine;2-(propan-2-ylamino)ethanol;2-[2-(propan-2-ylamino)ethylamino]ethanol;3-propan-2-ylazetidine;(1-propan-2-ylazetidin-3-yl) dihydrogen phosphate;propan-2-ylcyclopentane

C56H126FN12O6P — CID 160952510

IUPAC(3R,4S)-4-amino-1-propan-2-ylpyrrolidine-3-carbonitrile;4-fluoro-1-propan-2-ylpyrrolidin-3-amine;methane;(3S)-4-methyl-1-propan-2-ylpyrrolidin-3-amine;2-(propan-2-ylamino)ethanol;2-[2-(propan-2-ylamino)ethylamino]ethanol;3-propan-2-ylazetidine;(1-propan-2-ylazetidin-3-yl) dihydrogen phosphate;propan-2-ylcyclopentane
SMILESC.CC(C)C1CCCC1.CC(C)C1CNC1.CC(C)N1CC(N)C(F)C1.CC(C)N1CC(OP(=O)(O)O)C1.CC(C)N1C[C@@H](N)[C@H](C#N)C1.CC(C)NCCNCCO.CC(C)NCCO.CC1CN(C(C)C)C[C@H]1N
InChIInChI=1S/C8H15N3.C8H18N2.C8H16.C7H15FN2.C7H18N2O.C6H14NO4P.C6H13N.C5H13NO.CH4/c1-6(2)11-4-7(3-9)8(10)5-11;1-6(2)10-4-7(3)8(9)5-10;1-7(2)8-5-3-4-6-8;1-5(2)10-3-6(8)7(9)4-10;1-7(2)9-4-3-8-5-6-10;1-5(2)7-3-6(4-7)11-12(8,9)10;1-5(2)6-3-7-4-6;1-5(2)6-3-4-7;/h6-8H,4-5,10H2,1-2H3;6-8H,4-5,9H2,1-3H3;7-8H,3-6H2,1-2H3;5-7H,3-4,9H2,1-2H3;7-10H,3-6H2,1-2H3;5-6H,3-4H2,1-2H3,(H2,8,9,10);2*5-7H,3-4H2,1-2H3;1H4/t7-,8-;7?,8-;;;;;;;/m11......./s1
InChIKeySVYIBGPLOQPUQS-QEUFZFBGSA-N
MW1113.67 g/mol
LogP5.29
Rot. Bonds17

About (3R,4S)-4-amino-1-propan-2-ylpyrrolidine-3-carbonitrile;4-fluoro-1-propan-2-ylpyrrolidin-3-amine;methane;(3S)-4-methyl-1-propan-2-ylpyrrolidin-3-amine;2-(propan-2-ylamino)ethanol;2-[2-(propan-2-ylamino)ethylamino]ethanol;3-propan-2-ylazetidine;(1-propan-2-ylazetidin-3-yl) dihydrogen phosphate;propan-2-ylcyclopentane

(3R,4S)-4-amino-1-propan-2-ylpyrrolidine-3-carbonitrile;4-fluoro-1-propan-2-ylpyrrolidin-3-amine;methane;(3S)-4-methyl-1-propan-2-ylpyrrolidin-3-amine;2-(propan-2-ylamino)ethanol;2-[2-(propan-2-ylamino)ethylamino]ethanol;3-propan-2-ylazetidine;(1-propan-2-ylazetidin-3-yl) dihydrogen phosphate;propan-2-ylcyclopentane (PubChem CID 160952510) has the molecular formula C56H126FN12O6P and a molecular weight of 1113.67 g/mol. Its IUPAC name is (3R,4S)-4-amino-1-propan-2-ylpyrrolidine-3-carbonitrile;4-fluoro-1-propan-2-ylpyrrolidin-3-amine;methane;(3S)-4-methyl-1-propan-2-ylpyrrolidin-3-amine;2-(propan-2-ylamino)ethanol;2-[2-(propan-2-ylamino)ethylamino]ethanol;3-propan-2-ylazetidine;(1-propan-2-ylazetidin-3-yl) dihydrogen phosphate;propan-2-ylcyclopentane.

Molecular Properties

Compound Name(3R,4S)-4-amino-1-propan-2-ylpyrrolidine-3-carbonitrile;4-fluoro-1-propan-2-ylpyrrolidin-3-amine;methane;(3S)-4-methyl-1-propan-2-ylpyrrolidin-3-amine;2-(propan-2-ylamino)ethanol;2-[2-(propan-2-ylamino)ethylamino]ethanol;3-propan-2-ylazetidine;(1-propan-2-ylazetidin-3-yl) dihydrogen phosphate;propan-2-ylcyclopentane
PubChem CID160952510
Molecular FormulaC56H126FN12O6P
Molecular Weight1113.67 g/mol
Exact Mass1112.96
IUPAC Name(3R,4S)-4-amino-1-propan-2-ylpyrrolidine-3-carbonitrile;4-fluoro-1-propan-2-ylpyrrolidin-3-amine;methane;(3S)-4-methyl-1-propan-2-ylpyrrolidin-3-amine;2-(propan-2-ylamino)ethanol;2-[2-(propan-2-ylamino)ethylamino]ethanol;3-propan-2-ylazetidine;(1-propan-2-ylazetidin-3-yl) dihydrogen phosphate;propan-2-ylcyclopentane
SMILESC.CC(C)C1CCCC1.CC(C)C1CNC1.CC(C)N1CC(N)C(F)C1.CC(C)N1CC(OP(=O)(O)O)C1.CC(C)N1C[C@@H](N)[C@H](C#N)C1.CC(C)NCCNCCO.CC(C)NCCO.CC1CN(C(C)C)C[C@H]1N
InChIInChI=1S/C8H15N3.C8H18N2.C8H16.C7H15FN2.C7H18N2O.C6H14NO4P.C6H13N.C5H13NO.CH4/c1-6(2)11-4-7(3-9)8(10)5-11;1-6(2)10-4-7(3)8(9)5-10;1-7(2)8-5-3-4-6-8;1-5(2)10-3-6(8)7(9)4-10;1-7(2)9-4-3-8-5-6-10;1-5(2)7-3-6(4-7)11-12(8,9)10;1-5(2)6-3-7-4-6;1-5(2)6-3-4-7;/h6-8H,4-5,10H2,1-2H3;6-8H,4-5,9H2,1-3H3;7-8H,3-6H2,1-2H3;5-7H,3-4,9H2,1-2H3;7-10H,3-6H2,1-2H3;5-6H,3-4H2,1-2H3,(H2,8,9,10);2*5-7H,3-4H2,1-2H3;1H4/t7-,8-;7?,8-;;;;;;;/m11......./s1
InChIKeySVYIBGPLOQPUQS-QEUFZFBGSA-N
XLogP5.29
TPSA270.15 Ų
H-Bond Donors11
H-Bond Acceptors16
Rotatable Bonds17
Heavy Atoms76
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001113.67
LogP ≤ 55.29
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze (3R,4S)-4-amino-1-propan-2-ylpyrrolidine-3-carbonitrile;4-fluoro-1-propan-2-ylpyrrolidin-3-amine;methane;(3S)-4-methyl-1-propan-2-ylpyrrolidin-3-amine;2-(propan-2-ylamino)ethanol;2-[2-(propan-2-ylamino)ethylamino]ethanol;3-propan-2-ylazetidine;(1-propan-2-ylazetidin-3-yl) dihydrogen phosphate;propan-2-ylcyclopentane with MolForge

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Related Compounds

4-amino-1-propan-2-ylpyrrolidine-3-carbonitrile;4-hydroxy-1-propan-2-ylpyrrolidine-3-carbonitrile;methyl-(1-propan-2-ylazetidin-3-yl)oxyphosphinic acid;3-methyl-1-propan-2-ylpyrrolidine;1-propan-2-ylazetidin-3-amine;1-propan-2-ylazetidine;1-propan-2-ylazetidin-3-ol
CID 160827272
(3S)-4-amino-1-propan-2-ylpiperidine-3-carbonitrile
CID 153295477
(4-propan-2-ylcyclohexyl) dihydrogen phosphate
CID 168729161
2-(3-amino-4-methylpyrrolidin-1-yl)-N-(3-methoxypropyl)propanamide
CID 103577229
piperidin-4-yl N-[2-(propan-2-ylamino)ethyl]carbamate
CID 130348715
3-amino-N-(3-cyclopentyl-3-ethoxypropyl)-2-methylbutanamide;hydrochloride
CID 120502230
3-methyl-1-propan-2-yl-4-(propan-2-yloxymethyl)pyrrolidine
CID 89385855
propan-2-ylcyclopentane;1-propan-2-ylpiperazine;4-propan-2-ylpiperidine
CID 167698824
3,5-dimethyl-1,4-di(propan-2-yl)piperidine
CID 171506139
(3R,4R)-3-hydroxy-1-propan-2-ylpiperidine-4-carbonitrile
CID 177091434
cis-(1R,6S)-2,2-difluoro-6-[(3S,4S)-4-fluoro-1-propan-2-ylpyrrolidin-3-yl]oxycyclohexan-1-amine
CID 156746039
3,4-dimethyl-1-propan-2-ylpyrrolidine
CID 20737893

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-amino-1-propan-2-ylpyrrolidine-3-carbonitrile;4-fluoro-1-propan-2-ylpyrrolidin-3-amine;methane;(3S)-4-methyl-1-propan-2-ylpyrrolidin-3-amine;2-(propan-2-ylamino)ethanol;2-[2-(propan-2-ylamino)ethylamino]ethanol;3-propan-2-ylazetidine;(1-propan-2-ylazetidin-3-yl) dihydrogen phosphate;propan-2-ylcyclopentane?
The IUPAC name of (3R,4S)-4-amino-1-propan-2-ylpyrrolidine-3-carbonitrile;4-fluoro-1-propan-2-ylpyrrolidin-3-amine;methane;(3S)-4-methyl-1-propan-2-ylpyrrolidin-3-amine;2-(propan-2-ylamino)ethanol;2-[2-(propan-2-ylamino)ethylamino]ethanol;3-propan-2-ylazetidine;(1-propan-2-ylazetidin-3-yl) dihydrogen phosphate;propan-2-ylcyclopentane (CID 160952510) is (3R,4S)-4-amino-1-propan-2-ylpyrrolidine-3-carbonitrile;4-fluoro-1-propan-2-ylpyrrolidin-3-amine;methane;(3S)-4-methyl-1-propan-2-ylpyrrolidin-3-amine;2-(propan-2-ylamino)ethanol;2-[2-(propan-2-ylamino)ethylamino]ethanol;3-propan-2-ylazetidine;(1-propan-2-ylazetidin-3-yl) dihydrogen phosphate;propan-2-ylcyclopentane.
What is the SMILES notation for (3R,4S)-4-amino-1-propan-2-ylpyrrolidine-3-carbonitrile;4-fluoro-1-propan-2-ylpyrrolidin-3-amine;methane;(3S)-4-methyl-1-propan-2-ylpyrrolidin-3-amine;2-(propan-2-ylamino)ethanol;2-[2-(propan-2-ylamino)ethylamino]ethanol;3-propan-2-ylazetidine;(1-propan-2-ylazetidin-3-yl) dihydrogen phosphate;propan-2-ylcyclopentane?
The canonical SMILES for (3R,4S)-4-amino-1-propan-2-ylpyrrolidine-3-carbonitrile;4-fluoro-1-propan-2-ylpyrrolidin-3-amine;methane;(3S)-4-methyl-1-propan-2-ylpyrrolidin-3-amine;2-(propan-2-ylamino)ethanol;2-[2-(propan-2-ylamino)ethylamino]ethanol;3-propan-2-ylazetidine;(1-propan-2-ylazetidin-3-yl) dihydrogen phosphate;propan-2-ylcyclopentane is C.CC(C)C1CCCC1.CC(C)C1CNC1.CC(C)N1CC(N)C(F)C1.CC(C)N1CC(OP(=O)(O)O)C1.CC(C)N1C[C@@H](N)[C@H](C#N)C1.CC(C)NCCNCCO.CC(C)NCCO.CC1CN(C(C)C)C[C@H]1N.
What is the InChIKey of (3R,4S)-4-amino-1-propan-2-ylpyrrolidine-3-carbonitrile;4-fluoro-1-propan-2-ylpyrrolidin-3-amine;methane;(3S)-4-methyl-1-propan-2-ylpyrrolidin-3-amine;2-(propan-2-ylamino)ethanol;2-[2-(propan-2-ylamino)ethylamino]ethanol;3-propan-2-ylazetidine;(1-propan-2-ylazetidin-3-yl) dihydrogen phosphate;propan-2-ylcyclopentane?
The InChIKey is SVYIBGPLOQPUQS-QEUFZFBGSA-N. The full InChI is InChI=1S/C8H15N3.C8H18N2.C8H16.C7H15FN2.C7H18N2O.C6H14NO4P.C6H13N.C5H13NO.CH4/c1-6(2)11-4-7(3-9)8(10)5-11;1-6(2)10-4-7(3)8(9)5-10;1-7(2)8-5-3-4-6-8;1-5(2)10-3-6(8)7(9)4-10;1-7(2)9-4-3-8-5-6-10;1-5(2)7-3-6(4-7)11-12(8,9)10;1-5(2)6-3-7-4-6;1-5(2)6-3-4-7;/h6-8H,4-5,10H2,1-2H3;6-8H,4-5,9H2,1-3H3;7-8H,3-6H2,1-2H3;5-7H,3-4,9H2,1-2H3;7-10H,3-6H2,1-2H3;5-6H,3-4H2,1-2H3,(H2,8,9,10);2*5-7H,3-4H2,1-2H3;1H4/t7-,8-;7?,8-;;;;;;;/m11......./s1.
What are the key properties of (3R,4S)-4-amino-1-propan-2-ylpyrrolidine-3-carbonitrile;4-fluoro-1-propan-2-ylpyrrolidin-3-amine;methane;(3S)-4-methyl-1-propan-2-ylpyrrolidin-3-amine;2-(propan-2-ylamino)ethanol;2-[2-(propan-2-ylamino)ethylamino]ethanol;3-propan-2-ylazetidine;(1-propan-2-ylazetidin-3-yl) dihydrogen phosphate;propan-2-ylcyclopentane?
(3R,4S)-4-amino-1-propan-2-ylpyrrolidine-3-carbonitrile;4-fluoro-1-propan-2-ylpyrrolidin-3-amine;methane;(3S)-4-methyl-1-propan-2-ylpyrrolidin-3-amine;2-(propan-2-ylamino)ethanol;2-[2-(propan-2-ylamino)ethylamino]ethanol;3-propan-2-ylazetidine;(1-propan-2-ylazetidin-3-yl) dihydrogen phosphate;propan-2-ylcyclopentane has a molecular weight of 1113.67 g/mol, XLogP of 5.29, 17 rotatable bonds, 11 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-amino-1-propan-2-ylpyrrolidine-3-carbonitrile;4-fluoro-1-propan-2-ylpyrrolidin-3-amine;methane;(3S)-4-methyl-1-propan-2-ylpyrrolidin-3-amine;2-(propan-2-ylamino)ethanol;2-[2-(propan-2-ylamino)ethylamino]ethanol;3-propan-2-ylazetidine;(1-propan-2-ylazetidin-3-yl) dihydrogen phosphate;propan-2-ylcyclopentane is sourced from PubChem (CID 160952510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).