(1S,3S,5S)-2-[(2S)-2-(1-acetylpiperidin-4-yl)-2-aminoacetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile

C15H22N4O2 — CID 71568805

IUPAC(1S,3S,5S)-2-[(2S)-2-(1-acetylpiperidin-4-yl)-2-aminoacetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
SMILESCC(=O)N1CCC([C@H](N)C(=O)N2[C@H](C#N)C[C@@H]3C[C@@H]32)CC1
InChIInChI=1S/C15H22N4O2/c1-9(20)18-4-2-10(3-5-18)14(17)15(21)19-12(8-16)6-11-7-13(11)19/h10-14H,2-7,17H2,1H3/t11-,12+,13+,14+/m1/s1
InChIKeyWGKHNKBCNUCZJD-RFGFWPKPSA-N
MW290.37 g/mol
LogP0.09
Rot. Bonds2

About (1S,3S,5S)-2-[(2S)-2-(1-acetylpiperidin-4-yl)-2-aminoacetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile

(1S,3S,5S)-2-[(2S)-2-(1-acetylpiperidin-4-yl)-2-aminoacetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile (PubChem CID 71568805) has the molecular formula C15H22N4O2 and a molecular weight of 290.37 g/mol. Its IUPAC name is (1S,3S,5S)-2-[(2S)-2-(1-acetylpiperidin-4-yl)-2-aminoacetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile.

Molecular Properties

Compound Name(1S,3S,5S)-2-[(2S)-2-(1-acetylpiperidin-4-yl)-2-aminoacetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
PubChem CID71568805
Molecular FormulaC15H22N4O2
Molecular Weight290.37 g/mol
Exact Mass290.17
IUPAC Name(1S,3S,5S)-2-[(2S)-2-(1-acetylpiperidin-4-yl)-2-aminoacetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
SMILESCC(=O)N1CCC([C@H](N)C(=O)N2[C@H](C#N)C[C@@H]3C[C@@H]32)CC1
InChIInChI=1S/C15H22N4O2/c1-9(20)18-4-2-10(3-5-18)14(17)15(21)19-12(8-16)6-11-7-13(11)19/h10-14H,2-7,17H2,1H3/t11-,12+,13+,14+/m1/s1
InChIKeyWGKHNKBCNUCZJD-RFGFWPKPSA-N
XLogP0.09
TPSA90.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.37
LogP ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,3S,5S)-2-[(2S)-2-amino-2-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 66896083
(1S,3S,5S)-2-[(2S)-2-amino-2-(8-pentan-3-yl-8-azabicyclo[3.2.1]octan-3-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 25232218
(3S)-2-[(2S)-2-amino-2-(7-ethyl-3-bicyclo[3.3.1]nonanyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 70799618
(1S,3S,5S)-2-[(2S)-2-aminopropanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 170354568
2-[2-amino-2-(8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 74410317
(1S,3S,5S)-2-[(2S)-2-amino-2-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 71566833
(1S,3S,5S)-2-[(2S)-2-amino-2-(8-cyclohexyl-8-azabicyclo[3.2.1]octan-3-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 68772759
(1R,3R,5R)-2-(2-methylpropanoyl)-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 176757759
2-[2-amino-2-[8-[3-(dimethylamino)oxiran-2-yl]-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 90694294
3-[1-amino-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-N,N-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxamide;3-[1-amino-2-[(2S,5R)-2-cyano-5-ethynylpyrrolidin-1-yl]-2-oxoethyl]-N,N-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 159183263
2-[(2S)-2-amino-2-[(5S)-8-(thiophene-2-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 90842677
2-[2-amino-2-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 74411249

Frequently Asked Questions

What is the IUPAC name of (1S,3S,5S)-2-[(2S)-2-(1-acetylpiperidin-4-yl)-2-aminoacetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
The IUPAC name of (1S,3S,5S)-2-[(2S)-2-(1-acetylpiperidin-4-yl)-2-aminoacetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile (CID 71568805) is (1S,3S,5S)-2-[(2S)-2-(1-acetylpiperidin-4-yl)-2-aminoacetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile.
What is the SMILES notation for (1S,3S,5S)-2-[(2S)-2-(1-acetylpiperidin-4-yl)-2-aminoacetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
The canonical SMILES for (1S,3S,5S)-2-[(2S)-2-(1-acetylpiperidin-4-yl)-2-aminoacetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile is CC(=O)N1CCC([C@H](N)C(=O)N2[C@H](C#N)C[C@@H]3C[C@@H]32)CC1.
What is the InChIKey of (1S,3S,5S)-2-[(2S)-2-(1-acetylpiperidin-4-yl)-2-aminoacetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
The InChIKey is WGKHNKBCNUCZJD-RFGFWPKPSA-N. The full InChI is InChI=1S/C15H22N4O2/c1-9(20)18-4-2-10(3-5-18)14(17)15(21)19-12(8-16)6-11-7-13(11)19/h10-14H,2-7,17H2,1H3/t11-,12+,13+,14+/m1/s1.
What are the key properties of (1S,3S,5S)-2-[(2S)-2-(1-acetylpiperidin-4-yl)-2-aminoacetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
(1S,3S,5S)-2-[(2S)-2-(1-acetylpiperidin-4-yl)-2-aminoacetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile has a molecular weight of 290.37 g/mol, XLogP of 0.09, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,5S)-2-[(2S)-2-(1-acetylpiperidin-4-yl)-2-aminoacetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile is sourced from PubChem (CID 71568805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).