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

C49H102N11O5P — CID 160827272

IUPAC4-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
SMILESCC(C)N1CC(N)C(C#N)C1.CC(C)N1CC(N)C1.CC(C)N1CC(O)C(C#N)C1.CC(C)N1CC(O)C1.CC(C)N1CC(OP(C)(=O)O)C1.CC(C)N1CCC1.CC1CCN(C(C)C)C1
InChIInChI=1S/C8H15N3.C8H14N2O.C8H17N.C7H16NO3P.C6H14N2.C6H13NO.C6H13N/c1-6(2)11-4-7(3-9)8(10)5-11;1-6(2)10-4-7(3-9)8(11)5-10;1-7(2)9-5-4-8(3)6-9;1-6(2)8-4-7(5-8)11-12(3,9)10;1-5(2)8-3-6(7)4-8;1-5(2)7-3-6(8)4-7;1-6(2)7-4-3-5-7/h6-8H,4-5,10H2,1-2H3;6-8,11H,4-5H2,1-2H3;7-8H,4-6H2,1-3H3;6-7H,4-5H2,1-3H3,(H,9,10);5-6H,3-4,7H2,1-2H3;5-6,8H,3-4H2,1-2H3;6H,3-5H2,1-2H3
InChIKeySGIQMZGIZNAXOE-UHFFFAOYSA-N
MW956.40 g/mol
LogP4.25
Rot. Bonds9

About 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

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 (PubChem CID 160827272) has the molecular formula C49H102N11O5P and a molecular weight of 956.40 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID160827272
Molecular FormulaC49H102N11O5P
Molecular Weight956.40 g/mol
Exact Mass955.78
IUPAC Name4-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
SMILESCC(C)N1CC(N)C(C#N)C1.CC(C)N1CC(N)C1.CC(C)N1CC(O)C(C#N)C1.CC(C)N1CC(O)C1.CC(C)N1CC(OP(C)(=O)O)C1.CC(C)N1CCC1.CC1CCN(C(C)C)C1
InChIInChI=1S/C8H15N3.C8H14N2O.C8H17N.C7H16NO3P.C6H14N2.C6H13NO.C6H13N/c1-6(2)11-4-7(3-9)8(10)5-11;1-6(2)10-4-7(3-9)8(11)5-10;1-7(2)9-5-4-8(3)6-9;1-6(2)8-4-7(5-8)11-12(3,9)10;1-5(2)8-3-6(7)4-8;1-5(2)7-3-6(8)4-7;1-6(2)7-4-3-5-7/h6-8H,4-5,10H2,1-2H3;6-8,11H,4-5H2,1-2H3;7-8H,4-6H2,1-3H3;6-7H,4-5H2,1-3H3,(H,9,10);5-6H,3-4,7H2,1-2H3;5-6,8H,3-4H2,1-2H3;6H,3-5H2,1-2H3
InChIKeySGIQMZGIZNAXOE-UHFFFAOYSA-N
XLogP4.25
TPSA209.29 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500956.40
LogP ≤ 54.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)N1CC(N)C(C#N)C1.CC(C)N1CC(N)C1.CC(C)N1CC(O)C(C#N)C1.CC(C)N1CC(O)C1.CC(C)N1CC(OP(C)(=O)O)C1.CC(C)N1CCC1.CC1CCN(C(C)C)C1.
What is the InChIKey of 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?
The InChIKey is SGIQMZGIZNAXOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3.C8H14N2O.C8H17N.C7H16NO3P.C6H14N2.C6H13NO.C6H13N/c1-6(2)11-4-7(3-9)8(10)5-11;1-6(2)10-4-7(3-9)8(11)5-10;1-7(2)9-5-4-8(3)6-9;1-6(2)8-4-7(5-8)11-12(3,9)10;1-5(2)8-3-6(7)4-8;1-5(2)7-3-6(8)4-7;1-6(2)7-4-3-5-7/h6-8H,4-5,10H2,1-2H3;6-8,11H,4-5H2,1-2H3;7-8H,4-6H2,1-3H3;6-7H,4-5H2,1-3H3,(H,9,10);5-6H,3-4,7H2,1-2H3;5-6,8H,3-4H2,1-2H3;6H,3-5H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 956.40 g/mol, XLogP of 4.25, 9 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160827272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).