(3R)-1-tert-butyl-3-ethylpiperidine;(3R,4S)-1-tert-butyl-4-methylpiperidin-3-amine;(3R)-1-tert-butylpiperidin-3-amine;[(3S)-1-tert-butylpyrrolidin-3-yl]methanamine;[(3R)-1-tert-butylpyrrolidin-3-yl]methanamine

C48H105N9 — CID 159655833

IUPAC(3R)-1-tert-butyl-3-ethylpiperidine;(3R,4S)-1-tert-butyl-4-methylpiperidin-3-amine;(3R)-1-tert-butylpiperidin-3-amine;[(3S)-1-tert-butylpyrrolidin-3-yl]methanamine;[(3R)-1-tert-butylpyrrolidin-3-yl]methanamine
SMILESCC(C)(C)N1CCC[C@@H](N)C1.CC(C)(C)N1CC[C@@H](CN)C1.CC(C)(C)N1CC[C@H](CN)C1.CC[C@@H]1CCCN(C(C)(C)C)C1.C[C@H]1CCN(C(C)(C)C)C[C@@H]1N
InChIInChI=1S/C11H23N.C10H22N2.3C9H20N2/c1-5-10-7-6-8-12(9-10)11(2,3)4;1-8-5-6-12(7-9(8)11)10(2,3)4;2*1-9(2,3)11-5-4-8(6-10)7-11;1-9(2,3)11-6-4-5-8(10)7-11/h10H,5-9H2,1-4H3;8-9H,5-7,11H2,1-4H3;3*8H,4-7,10H2,1-3H3/t10-;8-,9-;3*8-/m10101/s1
InChIKeyMSDVCNFJBNFBKU-KVLVZJKFSA-N
MW808.43 g/mol
LogP7.70
Rot. Bonds3

About (3R)-1-tert-butyl-3-ethylpiperidine;(3R,4S)-1-tert-butyl-4-methylpiperidin-3-amine;(3R)-1-tert-butylpiperidin-3-amine;[(3S)-1-tert-butylpyrrolidin-3-yl]methanamine;[(3R)-1-tert-butylpyrrolidin-3-yl]methanamine

(3R)-1-tert-butyl-3-ethylpiperidine;(3R,4S)-1-tert-butyl-4-methylpiperidin-3-amine;(3R)-1-tert-butylpiperidin-3-amine;[(3S)-1-tert-butylpyrrolidin-3-yl]methanamine;[(3R)-1-tert-butylpyrrolidin-3-yl]methanamine (PubChem CID 159655833) has the molecular formula C48H105N9 and a molecular weight of 808.43 g/mol. Its IUPAC name is (3R)-1-tert-butyl-3-ethylpiperidine;(3R,4S)-1-tert-butyl-4-methylpiperidin-3-amine;(3R)-1-tert-butylpiperidin-3-amine;[(3S)-1-tert-butylpyrrolidin-3-yl]methanamine;[(3R)-1-tert-butylpyrrolidin-3-yl]methanamine.

Molecular Properties

Compound Name(3R)-1-tert-butyl-3-ethylpiperidine;(3R,4S)-1-tert-butyl-4-methylpiperidin-3-amine;(3R)-1-tert-butylpiperidin-3-amine;[(3S)-1-tert-butylpyrrolidin-3-yl]methanamine;[(3R)-1-tert-butylpyrrolidin-3-yl]methanamine
PubChem CID159655833
Molecular FormulaC48H105N9
Molecular Weight808.43 g/mol
Exact Mass807.85
IUPAC Name(3R)-1-tert-butyl-3-ethylpiperidine;(3R,4S)-1-tert-butyl-4-methylpiperidin-3-amine;(3R)-1-tert-butylpiperidin-3-amine;[(3S)-1-tert-butylpyrrolidin-3-yl]methanamine;[(3R)-1-tert-butylpyrrolidin-3-yl]methanamine
SMILESCC(C)(C)N1CCC[C@@H](N)C1.CC(C)(C)N1CC[C@@H](CN)C1.CC(C)(C)N1CC[C@H](CN)C1.CC[C@@H]1CCCN(C(C)(C)C)C1.C[C@H]1CCN(C(C)(C)C)C[C@@H]1N
InChIInChI=1S/C11H23N.C10H22N2.3C9H20N2/c1-5-10-7-6-8-12(9-10)11(2,3)4;1-8-5-6-12(7-9(8)11)10(2,3)4;2*1-9(2,3)11-5-4-8(6-10)7-11;1-9(2,3)11-6-4-5-8(10)7-11/h10H,5-9H2,1-4H3;8-9H,5-7,11H2,1-4H3;3*8H,4-7,10H2,1-3H3/t10-;8-,9-;3*8-/m10101/s1
InChIKeyMSDVCNFJBNFBKU-KVLVZJKFSA-N
XLogP7.70
TPSA120.28 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.43
LogP ≤ 57.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

(1R,3R,5S)-1-(4-amino-1,4-dimethylpiperidin-2-yl)-4-[(1R,3R,5S)-3-amino-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-8-methyl-8-azabicyclo[3.2.1]octan-3-amine
CID 135182229
(1S,3S,5R)-4-(4-amino-1,4-dimethylpiperidin-3-yl)-1-[(1R,3R,5S)-3-amino-8-methyl-8-azabicyclo[3.2.1]octan-1-yl]-8-methyl-8-azabicyclo[3.2.1]octan-3-amine
CID 138742864
1-(Azetidin-3-yl)piperazine;ethane;2-(piperidin-4-ylmethyl)-2,5-diazabicyclo[2.2.1]heptane
CID 142597020
6-Methyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine;2-methyl-1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridine;1-methylpiperidine
CID 144686132
4-ethyl-1-methylpiperidine;1-methyl-4-pyrrolidin-1-ylpiperidine;pyrrolidine;N,N,1-trimethylpiperidin-4-amine
CID 145293760
Ethane;2-(3-piperidin-4-ylpropyl)-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptane
CID 155702516
1,2-Dimethylpiperidine;1,3-dimethylpiperidine;1,4-dimethylpiperidine;1,2-dimethylpyrrolidine;1,3-dimethylpyrrolidine;methane
CID 157442108
1-Tert-butyl-4-(1-methylpyrrolidin-2-yl)piperidine;1-tert-butyl-4-piperidin-1-ylpiperidine;1-tert-butyl-4-pyrrolidin-2-ylpiperidine
CID 157739740
1-Tert-butyl-4-piperidin-4-ylpiperidine;1-tert-butyl-4-pyrrolidin-2-ylpiperidine;1-(5,5-dimethylhexyl)pyrrolidine
CID 157814677
(3R)-1-tert-butyl-3-ethylpiperidine;(3R,4S)-1-tert-butyl-4-methylpiperidin-3-amine;(3R)-1-tert-butylpiperidin-3-amine;(3R)-1-tert-butylpyrrolidin-3-amine;[(3R)-1-tert-butylpyrrolidin-3-yl]methanamine
CID 158059156
(4-ethyl-1-propan-2-ylpiperidin-4-yl)methanamine;methane;4-methyl-4-[(3S)-3-methylpyrrolidin-1-yl]-1-propan-2-ylpiperidine;4-(2-methylpropyl)-1-propan-2-ylpiperidin-4-amine
CID 158071696
(3R)-1-tert-butyl-3-ethylpiperidine;(3R,4S)-1-tert-butyl-4-methylpiperidin-3-amine;(3R)-1-tert-butylpiperidin-3-amine;[(3R)-1-tert-butylpyrrolidin-3-yl]methanamine
CID 158169457

Frequently Asked Questions

What is the IUPAC name of (3R)-1-tert-butyl-3-ethylpiperidine;(3R,4S)-1-tert-butyl-4-methylpiperidin-3-amine;(3R)-1-tert-butylpiperidin-3-amine;[(3S)-1-tert-butylpyrrolidin-3-yl]methanamine;[(3R)-1-tert-butylpyrrolidin-3-yl]methanamine?
The IUPAC name of (3R)-1-tert-butyl-3-ethylpiperidine;(3R,4S)-1-tert-butyl-4-methylpiperidin-3-amine;(3R)-1-tert-butylpiperidin-3-amine;[(3S)-1-tert-butylpyrrolidin-3-yl]methanamine;[(3R)-1-tert-butylpyrrolidin-3-yl]methanamine (CID 159655833) is (3R)-1-tert-butyl-3-ethylpiperidine;(3R,4S)-1-tert-butyl-4-methylpiperidin-3-amine;(3R)-1-tert-butylpiperidin-3-amine;[(3S)-1-tert-butylpyrrolidin-3-yl]methanamine;[(3R)-1-tert-butylpyrrolidin-3-yl]methanamine.
What is the SMILES notation for (3R)-1-tert-butyl-3-ethylpiperidine;(3R,4S)-1-tert-butyl-4-methylpiperidin-3-amine;(3R)-1-tert-butylpiperidin-3-amine;[(3S)-1-tert-butylpyrrolidin-3-yl]methanamine;[(3R)-1-tert-butylpyrrolidin-3-yl]methanamine?
The canonical SMILES for (3R)-1-tert-butyl-3-ethylpiperidine;(3R,4S)-1-tert-butyl-4-methylpiperidin-3-amine;(3R)-1-tert-butylpiperidin-3-amine;[(3S)-1-tert-butylpyrrolidin-3-yl]methanamine;[(3R)-1-tert-butylpyrrolidin-3-yl]methanamine is CC(C)(C)N1CCC[C@@H](N)C1.CC(C)(C)N1CC[C@@H](CN)C1.CC(C)(C)N1CC[C@H](CN)C1.CC[C@@H]1CCCN(C(C)(C)C)C1.C[C@H]1CCN(C(C)(C)C)C[C@@H]1N.
What is the InChIKey of (3R)-1-tert-butyl-3-ethylpiperidine;(3R,4S)-1-tert-butyl-4-methylpiperidin-3-amine;(3R)-1-tert-butylpiperidin-3-amine;[(3S)-1-tert-butylpyrrolidin-3-yl]methanamine;[(3R)-1-tert-butylpyrrolidin-3-yl]methanamine?
The InChIKey is MSDVCNFJBNFBKU-KVLVZJKFSA-N. The full InChI is InChI=1S/C11H23N.C10H22N2.3C9H20N2/c1-5-10-7-6-8-12(9-10)11(2,3)4;1-8-5-6-12(7-9(8)11)10(2,3)4;2*1-9(2,3)11-5-4-8(6-10)7-11;1-9(2,3)11-6-4-5-8(10)7-11/h10H,5-9H2,1-4H3;8-9H,5-7,11H2,1-4H3;3*8H,4-7,10H2,1-3H3/t10-;8-,9-;3*8-/m10101/s1.
What are the key properties of (3R)-1-tert-butyl-3-ethylpiperidine;(3R,4S)-1-tert-butyl-4-methylpiperidin-3-amine;(3R)-1-tert-butylpiperidin-3-amine;[(3S)-1-tert-butylpyrrolidin-3-yl]methanamine;[(3R)-1-tert-butylpyrrolidin-3-yl]methanamine?
(3R)-1-tert-butyl-3-ethylpiperidine;(3R,4S)-1-tert-butyl-4-methylpiperidin-3-amine;(3R)-1-tert-butylpiperidin-3-amine;[(3S)-1-tert-butylpyrrolidin-3-yl]methanamine;[(3R)-1-tert-butylpyrrolidin-3-yl]methanamine has a molecular weight of 808.43 g/mol, XLogP of 7.70, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-tert-butyl-3-ethylpiperidine;(3R,4S)-1-tert-butyl-4-methylpiperidin-3-amine;(3R)-1-tert-butylpiperidin-3-amine;[(3S)-1-tert-butylpyrrolidin-3-yl]methanamine;[(3R)-1-tert-butylpyrrolidin-3-yl]methanamine is sourced from PubChem (CID 159655833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).