trans-(1S,2S)-2-(2-chlorophenyl)-N-[(1R)-1-cyanobutyl]cyclopropane-1-carboxamide

C15H17ClN2O — CID 97097861

IUPACtrans-(1S,2S)-2-(2-chlorophenyl)-N-[(1R)-1-cyanobutyl]cyclopropane-1-carboxamide
SMILESCCC[C@H](C#N)NC(=O)[C@H]1C[C@@H]1c1ccccc1Cl
InChIInChI=1S/C15H17ClN2O/c1-2-5-10(9-17)18-15(19)13-8-12(13)11-6-3-4-7-14(11)16/h3-4,6-7,10,12-13H,2,5,8H2,1H3,(H,18,19)/t10-,12-,13+/m1/s1
InChIKeyLFHQUTFUNINCOT-RTXFEEFZSA-N
MW276.77 g/mol
LogP3.25
Rot. Bonds5

About trans-(1S,2S)-2-(2-chlorophenyl)-N-[(1R)-1-cyanobutyl]cyclopropane-1-carboxamide

trans-(1S,2S)-2-(2-chlorophenyl)-N-[(1R)-1-cyanobutyl]cyclopropane-1-carboxamide (PubChem CID 97097861) has the molecular formula C15H17ClN2O and a molecular weight of 276.77 g/mol. Its IUPAC name is trans-(1S,2S)-2-(2-chlorophenyl)-N-[(1R)-1-cyanobutyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-2-(2-chlorophenyl)-N-[(1R)-1-cyanobutyl]cyclopropane-1-carboxamide
PubChem CID97097861
Molecular FormulaC15H17ClN2O
Molecular Weight276.77 g/mol
Exact Mass276.10
IUPAC Nametrans-(1S,2S)-2-(2-chlorophenyl)-N-[(1R)-1-cyanobutyl]cyclopropane-1-carboxamide
SMILESCCC[C@H](C#N)NC(=O)[C@H]1C[C@@H]1c1ccccc1Cl
InChIInChI=1S/C15H17ClN2O/c1-2-5-10(9-17)18-15(19)13-8-12(13)11-6-3-4-7-14(11)16/h3-4,6-7,10,12-13H,2,5,8H2,1H3,(H,18,19)/t10-,12-,13+/m1/s1
InChIKeyLFHQUTFUNINCOT-RTXFEEFZSA-N
XLogP3.25
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.77
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-(2-chlorophenyl)-N-[(1R)-1-cyanobutyl]cyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-2-(2-chlorophenyl)-N-[(1R)-1-cyanobutyl]cyclopropane-1-carboxamide (CID 97097861) is trans-(1S,2S)-2-(2-chlorophenyl)-N-[(1R)-1-cyanobutyl]cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-2-(2-chlorophenyl)-N-[(1R)-1-cyanobutyl]cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-2-(2-chlorophenyl)-N-[(1R)-1-cyanobutyl]cyclopropane-1-carboxamide is CCC[C@H](C#N)NC(=O)[C@H]1C[C@@H]1c1ccccc1Cl.
What is the InChIKey of trans-(1S,2S)-2-(2-chlorophenyl)-N-[(1R)-1-cyanobutyl]cyclopropane-1-carboxamide?
The InChIKey is LFHQUTFUNINCOT-RTXFEEFZSA-N. The full InChI is InChI=1S/C15H17ClN2O/c1-2-5-10(9-17)18-15(19)13-8-12(13)11-6-3-4-7-14(11)16/h3-4,6-7,10,12-13H,2,5,8H2,1H3,(H,18,19)/t10-,12-,13+/m1/s1.
What are the key properties of trans-(1S,2S)-2-(2-chlorophenyl)-N-[(1R)-1-cyanobutyl]cyclopropane-1-carboxamide?
trans-(1S,2S)-2-(2-chlorophenyl)-N-[(1R)-1-cyanobutyl]cyclopropane-1-carboxamide has a molecular weight of 276.77 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-(2-chlorophenyl)-N-[(1R)-1-cyanobutyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 97097861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).