(2S)-1-[(2S)-2-amino-2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]pyrrolidine-2-carbonitrile

C14H22N4O — CID 25233287

IUPAC(2S)-1-[(2S)-2-amino-2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CCCN1C(=O)[C@@H](N)C1CC2CCC(C1)N2
InChIInChI=1S/C14H22N4O/c15-8-12-2-1-5-18(12)14(19)13(16)9-6-10-3-4-11(7-9)17-10/h9-13,17H,1-7,16H2/t9?,10?,11?,12-,13-/m0/s1
InChIKeyVSCIQVGMTDSNMM-KLTFRVJNSA-N
MW262.36 g/mol
LogP0.36
Rot. Bonds2

About (2S)-1-[(2S)-2-amino-2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]pyrrolidine-2-carbonitrile

(2S)-1-[(2S)-2-amino-2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]pyrrolidine-2-carbonitrile (PubChem CID 25233287) has the molecular formula C14H22N4O and a molecular weight of 262.36 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-amino-2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-amino-2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]pyrrolidine-2-carbonitrile
PubChem CID25233287
Molecular FormulaC14H22N4O
Molecular Weight262.36 g/mol
Exact Mass262.18
IUPAC Name(2S)-1-[(2S)-2-amino-2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CCCN1C(=O)[C@@H](N)C1CC2CCC(C1)N2
InChIInChI=1S/C14H22N4O/c15-8-12-2-1-5-18(12)14(19)13(16)9-6-10-3-4-11(7-9)17-10/h9-13,17H,1-7,16H2/t9?,10?,11?,12-,13-/m0/s1
InChIKeyVSCIQVGMTDSNMM-KLTFRVJNSA-N
XLogP0.36
TPSA82.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.36
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-[(2S)-2-amino-2-[8-(pyridine-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]acetyl]pyrrolidine-2-carbonitrile
CID 25233114
trans-methyl (1S,2S)-2-[(1S)-1-amino-2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]cyclopropane-1-carboxylate
CID 91174611
3-[(1S)-1-amino-2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-N-[4-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 25233799
(1S,5S)-3-[(1S)-1-amino-2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-N-[4-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 140556917
1-[(1S,3S,4S,5R)-5-hydroxy-2-azabicyclo[2.2.2]octane-3-carbonyl]pyrrolidine-2-carbonitrile;hydrochloride
CID 69331810
(2S)-1-(2-hydroxy-2-methoxyacetyl)pyrrolidine-2-carbonitrile
CID 11978098
(2R)-1-[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]pyrrolidine-2-carbonitrile;hydrochloride
CID 10135083
1-[4-[(2S)-2-cyanopyrrolidin-1-yl]-4-oxobut-2-enoyl]pyrrolidine-2-carbonitrile
CID 91003836
1-[(2S)-2,6-diaminohexanoyl]piperidine-2-carbonitrile
CID 10014450
(3S)-4-[(2S)-2-cyanopyrrolidin-1-yl]-3-(methylamino)-4-oxobutanamide
CID 71160017
(2S)-1-[2-amino-5-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-5-oxopentanoyl]pyrrolidine-2-carbonitrile
CID 67392154
1-(2-amino-3-methylbutanoyl)azetidine-2-carbonitrile
CID 56593241

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-amino-2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-1-[(2S)-2-amino-2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]pyrrolidine-2-carbonitrile (CID 25233287) is (2S)-1-[(2S)-2-amino-2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-[(2S)-2-amino-2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-1-[(2S)-2-amino-2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]pyrrolidine-2-carbonitrile is N#C[C@@H]1CCCN1C(=O)[C@@H](N)C1CC2CCC(C1)N2.
What is the InChIKey of (2S)-1-[(2S)-2-amino-2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]pyrrolidine-2-carbonitrile?
The InChIKey is VSCIQVGMTDSNMM-KLTFRVJNSA-N. The full InChI is InChI=1S/C14H22N4O/c15-8-12-2-1-5-18(12)14(19)13(16)9-6-10-3-4-11(7-9)17-10/h9-13,17H,1-7,16H2/t9?,10?,11?,12-,13-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-amino-2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]pyrrolidine-2-carbonitrile?
(2S)-1-[(2S)-2-amino-2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]pyrrolidine-2-carbonitrile has a molecular weight of 262.36 g/mol, XLogP of 0.36, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-amino-2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 25233287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).