(1S,6S)-N-[2-[(1-cyanocyclopropyl)methylamino]-2-oxoethyl]bicyclo[4.1.0]heptane-7-carboxamide

C15H21N3O2 — CID 99777896

IUPAC(1S,6S)-N-[2-[(1-cyanocyclopropyl)methylamino]-2-oxoethyl]bicyclo[4.1.0]heptane-7-carboxamide
SMILESN#CC1(CNC(=O)CNC(=O)C2[C@H]3CCCC[C@H]23)CC1
InChIInChI=1S/C15H21N3O2/c16-8-15(5-6-15)9-18-12(19)7-17-14(20)13-10-3-1-2-4-11(10)13/h10-11,13H,1-7,9H2,(H,17,20)(H,18,19)/t10-,11-/m0/s1
InChIKeyPIKWMWSTMJJCTM-QWRGUYRKSA-N
MW275.35 g/mol
LogP0.96
Rot. Bonds5

About (1S,6S)-N-[2-[(1-cyanocyclopropyl)methylamino]-2-oxoethyl]bicyclo[4.1.0]heptane-7-carboxamide

(1S,6S)-N-[2-[(1-cyanocyclopropyl)methylamino]-2-oxoethyl]bicyclo[4.1.0]heptane-7-carboxamide (PubChem CID 99777896) has the molecular formula C15H21N3O2 and a molecular weight of 275.35 g/mol. Its IUPAC name is (1S,6S)-N-[2-[(1-cyanocyclopropyl)methylamino]-2-oxoethyl]bicyclo[4.1.0]heptane-7-carboxamide.

Molecular Properties

Compound Name(1S,6S)-N-[2-[(1-cyanocyclopropyl)methylamino]-2-oxoethyl]bicyclo[4.1.0]heptane-7-carboxamide
PubChem CID99777896
Molecular FormulaC15H21N3O2
Molecular Weight275.35 g/mol
Exact Mass275.16
IUPAC Name(1S,6S)-N-[2-[(1-cyanocyclopropyl)methylamino]-2-oxoethyl]bicyclo[4.1.0]heptane-7-carboxamide
SMILESN#CC1(CNC(=O)CNC(=O)C2[C@H]3CCCC[C@H]23)CC1
InChIInChI=1S/C15H21N3O2/c16-8-15(5-6-15)9-18-12(19)7-17-14(20)13-10-3-1-2-4-11(10)13/h10-11,13H,1-7,9H2,(H,17,20)(H,18,19)/t10-,11-/m0/s1
InChIKeyPIKWMWSTMJJCTM-QWRGUYRKSA-N
XLogP0.96
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,6S)-N-[2-[(1-cyanocyclopropyl)methylamino]-2-oxoethyl]bicyclo[4.1.0]heptane-7-carboxamide?
The IUPAC name of (1S,6S)-N-[2-[(1-cyanocyclopropyl)methylamino]-2-oxoethyl]bicyclo[4.1.0]heptane-7-carboxamide (CID 99777896) is (1S,6S)-N-[2-[(1-cyanocyclopropyl)methylamino]-2-oxoethyl]bicyclo[4.1.0]heptane-7-carboxamide.
What is the SMILES notation for (1S,6S)-N-[2-[(1-cyanocyclopropyl)methylamino]-2-oxoethyl]bicyclo[4.1.0]heptane-7-carboxamide?
The canonical SMILES for (1S,6S)-N-[2-[(1-cyanocyclopropyl)methylamino]-2-oxoethyl]bicyclo[4.1.0]heptane-7-carboxamide is N#CC1(CNC(=O)CNC(=O)C2[C@H]3CCCC[C@H]23)CC1.
What is the InChIKey of (1S,6S)-N-[2-[(1-cyanocyclopropyl)methylamino]-2-oxoethyl]bicyclo[4.1.0]heptane-7-carboxamide?
The InChIKey is PIKWMWSTMJJCTM-QWRGUYRKSA-N. The full InChI is InChI=1S/C15H21N3O2/c16-8-15(5-6-15)9-18-12(19)7-17-14(20)13-10-3-1-2-4-11(10)13/h10-11,13H,1-7,9H2,(H,17,20)(H,18,19)/t10-,11-/m0/s1.
What are the key properties of (1S,6S)-N-[2-[(1-cyanocyclopropyl)methylamino]-2-oxoethyl]bicyclo[4.1.0]heptane-7-carboxamide?
(1S,6S)-N-[2-[(1-cyanocyclopropyl)methylamino]-2-oxoethyl]bicyclo[4.1.0]heptane-7-carboxamide has a molecular weight of 275.35 g/mol, XLogP of 0.96, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S)-N-[2-[(1-cyanocyclopropyl)methylamino]-2-oxoethyl]bicyclo[4.1.0]heptane-7-carboxamide is sourced from PubChem (CID 99777896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).