(1S,5R,6S)-2-[2-amino-2-[1-(hydroxymethyl)cyclopentyl]acetyl]-6-methyl-2-azabicyclo[3.1.0]hexane-3-carbonitrile

C15H23N3O2 — CID 148910209

IUPAC(1S,5R,6S)-2-[2-amino-2-[1-(hydroxymethyl)cyclopentyl]acetyl]-6-methyl-2-azabicyclo[3.1.0]hexane-3-carbonitrile
SMILESC[C@H]1[C@H]2CC(C#N)N(C(=O)C(N)C3(CO)CCCC3)[C@@H]12
InChIInChI=1S/C15H23N3O2/c1-9-11-6-10(7-16)18(12(9)11)14(20)13(17)15(8-19)4-2-3-5-15/h9-13,19H,2-6,8,17H2,1H3/t9-,10?,11+,12-,13?/m0/s1
InChIKeyPIMCBAZTDQLTEK-XNDORFDGSA-N
MW277.37 g/mol
LogP0.63
Rot. Bonds3

About (1S,5R,6S)-2-[2-amino-2-[1-(hydroxymethyl)cyclopentyl]acetyl]-6-methyl-2-azabicyclo[3.1.0]hexane-3-carbonitrile

(1S,5R,6S)-2-[2-amino-2-[1-(hydroxymethyl)cyclopentyl]acetyl]-6-methyl-2-azabicyclo[3.1.0]hexane-3-carbonitrile (PubChem CID 148910209) has the molecular formula C15H23N3O2 and a molecular weight of 277.37 g/mol. Its IUPAC name is (1S,5R,6S)-2-[2-amino-2-[1-(hydroxymethyl)cyclopentyl]acetyl]-6-methyl-2-azabicyclo[3.1.0]hexane-3-carbonitrile.

Molecular Properties

Compound Name(1S,5R,6S)-2-[2-amino-2-[1-(hydroxymethyl)cyclopentyl]acetyl]-6-methyl-2-azabicyclo[3.1.0]hexane-3-carbonitrile
PubChem CID148910209
Molecular FormulaC15H23N3O2
Molecular Weight277.37 g/mol
Exact Mass277.18
IUPAC Name(1S,5R,6S)-2-[2-amino-2-[1-(hydroxymethyl)cyclopentyl]acetyl]-6-methyl-2-azabicyclo[3.1.0]hexane-3-carbonitrile
SMILESC[C@H]1[C@H]2CC(C#N)N(C(=O)C(N)C3(CO)CCCC3)[C@@H]12
InChIInChI=1S/C15H23N3O2/c1-9-11-6-10(7-16)18(12(9)11)14(20)13(17)15(8-19)4-2-3-5-15/h9-13,19H,2-6,8,17H2,1H3/t9-,10?,11+,12-,13?/m0/s1
InChIKeyPIMCBAZTDQLTEK-XNDORFDGSA-N
XLogP0.63
TPSA90.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,5R,6S)-2-[2-amino-2-[1-(hydroxymethyl)cyclopentyl]acetyl]-6-methyl-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
The IUPAC name of (1S,5R,6S)-2-[2-amino-2-[1-(hydroxymethyl)cyclopentyl]acetyl]-6-methyl-2-azabicyclo[3.1.0]hexane-3-carbonitrile (CID 148910209) is (1S,5R,6S)-2-[2-amino-2-[1-(hydroxymethyl)cyclopentyl]acetyl]-6-methyl-2-azabicyclo[3.1.0]hexane-3-carbonitrile.
What is the SMILES notation for (1S,5R,6S)-2-[2-amino-2-[1-(hydroxymethyl)cyclopentyl]acetyl]-6-methyl-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
The canonical SMILES for (1S,5R,6S)-2-[2-amino-2-[1-(hydroxymethyl)cyclopentyl]acetyl]-6-methyl-2-azabicyclo[3.1.0]hexane-3-carbonitrile is C[C@H]1[C@H]2CC(C#N)N(C(=O)C(N)C3(CO)CCCC3)[C@@H]12.
What is the InChIKey of (1S,5R,6S)-2-[2-amino-2-[1-(hydroxymethyl)cyclopentyl]acetyl]-6-methyl-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
The InChIKey is PIMCBAZTDQLTEK-XNDORFDGSA-N. The full InChI is InChI=1S/C15H23N3O2/c1-9-11-6-10(7-16)18(12(9)11)14(20)13(17)15(8-19)4-2-3-5-15/h9-13,19H,2-6,8,17H2,1H3/t9-,10?,11+,12-,13?/m0/s1.
What are the key properties of (1S,5R,6S)-2-[2-amino-2-[1-(hydroxymethyl)cyclopentyl]acetyl]-6-methyl-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
(1S,5R,6S)-2-[2-amino-2-[1-(hydroxymethyl)cyclopentyl]acetyl]-6-methyl-2-azabicyclo[3.1.0]hexane-3-carbonitrile has a molecular weight of 277.37 g/mol, XLogP of 0.63, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6S)-2-[2-amino-2-[1-(hydroxymethyl)cyclopentyl]acetyl]-6-methyl-2-azabicyclo[3.1.0]hexane-3-carbonitrile is sourced from PubChem (CID 148910209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).