(5S)-1-[2-amino-2-[1-(hydroxymethyl)cyclohexyl]acetyl]-4,5-dimethylpyrrolidine-2-carbonitrile

C16H27N3O2 — CID 70799635

IUPAC(5S)-1-[2-amino-2-[1-(hydroxymethyl)cyclohexyl]acetyl]-4,5-dimethylpyrrolidine-2-carbonitrile
SMILESCC1CC(C#N)N(C(=O)C(N)C2(CO)CCCCC2)[C@H]1C
InChIInChI=1S/C16H27N3O2/c1-11-8-13(9-17)19(12(11)2)15(21)14(18)16(10-20)6-4-3-5-7-16/h11-14,20H,3-8,10,18H2,1-2H3/t11?,12-,13?,14?/m0/s1
InChIKeyPUDGLKUKMPDNMF-UDXKHGJESA-N
MW293.41 g/mol
LogP1.41
Rot. Bonds3

About (5S)-1-[2-amino-2-[1-(hydroxymethyl)cyclohexyl]acetyl]-4,5-dimethylpyrrolidine-2-carbonitrile

(5S)-1-[2-amino-2-[1-(hydroxymethyl)cyclohexyl]acetyl]-4,5-dimethylpyrrolidine-2-carbonitrile (PubChem CID 70799635) has the molecular formula C16H27N3O2 and a molecular weight of 293.41 g/mol. Its IUPAC name is (5S)-1-[2-amino-2-[1-(hydroxymethyl)cyclohexyl]acetyl]-4,5-dimethylpyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(5S)-1-[2-amino-2-[1-(hydroxymethyl)cyclohexyl]acetyl]-4,5-dimethylpyrrolidine-2-carbonitrile
PubChem CID70799635
Molecular FormulaC16H27N3O2
Molecular Weight293.41 g/mol
Exact Mass293.21
IUPAC Name(5S)-1-[2-amino-2-[1-(hydroxymethyl)cyclohexyl]acetyl]-4,5-dimethylpyrrolidine-2-carbonitrile
SMILESCC1CC(C#N)N(C(=O)C(N)C2(CO)CCCCC2)[C@H]1C
InChIInChI=1S/C16H27N3O2/c1-11-8-13(9-17)19(12(11)2)15(21)14(18)16(10-20)6-4-3-5-7-16/h11-14,20H,3-8,10,18H2,1-2H3/t11?,12-,13?,14?/m0/s1
InChIKeyPUDGLKUKMPDNMF-UDXKHGJESA-N
XLogP1.41
TPSA90.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,5R,6S)-2-[2-amino-2-[1-(hydroxymethyl)cyclopentyl]acetyl]-6-methyl-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 148910209
(1S,3S)-2-[2-amino-2-[1-(hydroxymethyl)cyclobutyl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 147249657
2-[(2S)-2-amino-2-[1-(hydroxymethyl)cyclobutyl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;2-[(2S)-2-[1-(hydroxymethyl)cyclobutyl]-2-(methylamino)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 161004575
(2S)-2-amino-2-[1-(hydroxymethyl)cyclopentyl]-1-[(3R,5S)-3-methyl-2-azabicyclo[3.1.0]hexan-2-yl]ethanone
CID 58391583
2-amino-2-[1-(hydroxymethyl)cyclobutyl]-1-(3-methyl-2-azabicyclo[3.1.0]hexan-2-yl)ethanone
CID 21338988
tert-butyl N-[(1S)-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-1-[1-(hydroxymethyl)cyclopentyl]-2-oxoethyl]carbamate
CID 11349039
2-[2-amino-2-(1-prop-1-en-2-ylcyclopentyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 21339034
(5S)-2-[2-amino-2-(1-prop-1-en-2-ylcyclopentyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 147395529
(1S,3R)-2-[(3R)-3-amino-3-[1-(hydroxymethyl)cyclohexyl]prop-1-en-2-yl]bicyclo[3.1.0]hexane-3-carbonitrile
CID 121420299
2-[(2S)-2-amino-2-(1-phenylcyclopentyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 59891421
(2S)-2-(1-adamantyl)-2-amino-1-(3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl)ethanone;2-[(2S)-2-amino-2-(1-bicyclo[2.2.1]heptanyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;(2S)-2-amino-2-(3-fluoro-1-adamantyl)-1-(3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl)ethanone;(2S)-2-amino-2-[1-(1-fluoroethenyl)cyclopentyl]-1-(3-methyl-2-azabicyclo[3.1.0]hexan-2-yl)ethanone;(2S)-2-amino-2-(3-hydroxy-1-adamantyl)-1-(3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl)ethanone;(2S)-2-amino-2-[1-(hydroxymethyl)cyclobutyl]-1-(3-methyl-2-azabicyclo[3.1.0]hexan-2-yl)ethanone;(2S)-2-amino-2-[1-(hydroxymethyl)cyclohexyl]-1-(3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl)ethanone;2-[(2S)-2-amino-2-[1-(hydroxymethyl)cyclopentyl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 157212710
(2S)-2-(1-adamantyl)-2-amino-1-[(3R,5S)-3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl]ethanone;(3S,5S)-2-[(2S)-2-amino-2-(1-bicyclo[2.2.1]heptanyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;(2S)-2-amino-2-(3-fluoro-1-adamantyl)-1-[(3R,5S)-3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl]ethanone;(2S)-2-amino-2-[1-(1-fluoroethenyl)cyclopentyl]-1-[(3R,5S)-3-methyl-2-azabicyclo[3.1.0]hexan-2-yl]ethanone;(2S)-2-amino-2-(3-hydroxy-1-adamantyl)-1-[(3R,5S)-3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl]ethanone;(2S)-2-amino-2-[1-(hydroxymethyl)cyclobutyl]-1-[(3R,5S)-3-methyl-2-azabicyclo[3.1.0]hexan-2-yl]ethanone;(2S)-2-amino-2-[1-(hydroxymethyl)cyclohexyl]-1-[(3R,5S)-3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl]ethanone;(3S,5S)-2-[(2S)-2-amino-2-[1-(hydroxymethyl)cyclopentyl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 157212711

Frequently Asked Questions

What is the IUPAC name of (5S)-1-[2-amino-2-[1-(hydroxymethyl)cyclohexyl]acetyl]-4,5-dimethylpyrrolidine-2-carbonitrile?
The IUPAC name of (5S)-1-[2-amino-2-[1-(hydroxymethyl)cyclohexyl]acetyl]-4,5-dimethylpyrrolidine-2-carbonitrile (CID 70799635) is (5S)-1-[2-amino-2-[1-(hydroxymethyl)cyclohexyl]acetyl]-4,5-dimethylpyrrolidine-2-carbonitrile.
What is the SMILES notation for (5S)-1-[2-amino-2-[1-(hydroxymethyl)cyclohexyl]acetyl]-4,5-dimethylpyrrolidine-2-carbonitrile?
The canonical SMILES for (5S)-1-[2-amino-2-[1-(hydroxymethyl)cyclohexyl]acetyl]-4,5-dimethylpyrrolidine-2-carbonitrile is CC1CC(C#N)N(C(=O)C(N)C2(CO)CCCCC2)[C@H]1C.
What is the InChIKey of (5S)-1-[2-amino-2-[1-(hydroxymethyl)cyclohexyl]acetyl]-4,5-dimethylpyrrolidine-2-carbonitrile?
The InChIKey is PUDGLKUKMPDNMF-UDXKHGJESA-N. The full InChI is InChI=1S/C16H27N3O2/c1-11-8-13(9-17)19(12(11)2)15(21)14(18)16(10-20)6-4-3-5-7-16/h11-14,20H,3-8,10,18H2,1-2H3/t11?,12-,13?,14?/m0/s1.
What are the key properties of (5S)-1-[2-amino-2-[1-(hydroxymethyl)cyclohexyl]acetyl]-4,5-dimethylpyrrolidine-2-carbonitrile?
(5S)-1-[2-amino-2-[1-(hydroxymethyl)cyclohexyl]acetyl]-4,5-dimethylpyrrolidine-2-carbonitrile has a molecular weight of 293.41 g/mol, XLogP of 1.41, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-[2-amino-2-[1-(hydroxymethyl)cyclohexyl]acetyl]-4,5-dimethylpyrrolidine-2-carbonitrile is sourced from PubChem (CID 70799635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).