cis-(1S,2R)-2-[phenyl-[(1S)-1-pyridin-2-ylethyl]carbamoyl]cyclohexane-1-carboxylate

C21H23N2O3- — CID 11862731

IUPACcis-(1S,2R)-2-[phenyl-[(1S)-1-pyridin-2-ylethyl]carbamoyl]cyclohexane-1-carboxylate
SMILESC[C@@H](c1ccccn1)N(C(=O)[C@@H]1CCCC[C@@H]1C(=O)[O-])c1ccccc1
InChIInChI=1S/C21H24N2O3/c1-15(19-13-7-8-14-22-19)23(16-9-3-2-4-10-16)20(24)17-11-5-6-12-18(17)21(25)26/h2-4,7-10,13-15,17-18H,5-6,11-12H2,1H3,(H,25,26)/p-1/t15-,17+,18-/m0/s1
InChIKeyKVJRULFSWWQZBH-JQHSSLGASA-M
MW351.43 g/mol
LogP2.73
Rot. Bonds5

About cis-(1S,2R)-2-[phenyl-[(1S)-1-pyridin-2-ylethyl]carbamoyl]cyclohexane-1-carboxylate

cis-(1S,2R)-2-[phenyl-[(1S)-1-pyridin-2-ylethyl]carbamoyl]cyclohexane-1-carboxylate (PubChem CID 11862731) has the molecular formula C21H23N2O3- and a molecular weight of 351.43 g/mol. Its IUPAC name is cis-(1S,2R)-2-[phenyl-[(1S)-1-pyridin-2-ylethyl]carbamoyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namecis-(1S,2R)-2-[phenyl-[(1S)-1-pyridin-2-ylethyl]carbamoyl]cyclohexane-1-carboxylate
PubChem CID11862731
Molecular FormulaC21H23N2O3-
Molecular Weight351.43 g/mol
Exact Mass351.17
IUPAC Namecis-(1S,2R)-2-[phenyl-[(1S)-1-pyridin-2-ylethyl]carbamoyl]cyclohexane-1-carboxylate
SMILESC[C@@H](c1ccccn1)N(C(=O)[C@@H]1CCCC[C@@H]1C(=O)[O-])c1ccccc1
InChIInChI=1S/C21H24N2O3/c1-15(19-13-7-8-14-22-19)23(16-9-3-2-4-10-16)20(24)17-11-5-6-12-18(17)21(25)26/h2-4,7-10,13-15,17-18H,5-6,11-12H2,1H3,(H,25,26)/p-1/t15-,17+,18-/m0/s1
InChIKeyKVJRULFSWWQZBH-JQHSSLGASA-M
XLogP2.73
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[phenyl-[(1S)-1-pyridin-2-ylethyl]carbamoyl]cyclohexane-1-carboxylate?
The IUPAC name of cis-(1S,2R)-2-[phenyl-[(1S)-1-pyridin-2-ylethyl]carbamoyl]cyclohexane-1-carboxylate (CID 11862731) is cis-(1S,2R)-2-[phenyl-[(1S)-1-pyridin-2-ylethyl]carbamoyl]cyclohexane-1-carboxylate.
What is the SMILES notation for cis-(1S,2R)-2-[phenyl-[(1S)-1-pyridin-2-ylethyl]carbamoyl]cyclohexane-1-carboxylate?
The canonical SMILES for cis-(1S,2R)-2-[phenyl-[(1S)-1-pyridin-2-ylethyl]carbamoyl]cyclohexane-1-carboxylate is C[C@@H](c1ccccn1)N(C(=O)[C@@H]1CCCC[C@@H]1C(=O)[O-])c1ccccc1.
What is the InChIKey of cis-(1S,2R)-2-[phenyl-[(1S)-1-pyridin-2-ylethyl]carbamoyl]cyclohexane-1-carboxylate?
The InChIKey is KVJRULFSWWQZBH-JQHSSLGASA-M. The full InChI is InChI=1S/C21H24N2O3/c1-15(19-13-7-8-14-22-19)23(16-9-3-2-4-10-16)20(24)17-11-5-6-12-18(17)21(25)26/h2-4,7-10,13-15,17-18H,5-6,11-12H2,1H3,(H,25,26)/p-1/t15-,17+,18-/m0/s1.
What are the key properties of cis-(1S,2R)-2-[phenyl-[(1S)-1-pyridin-2-ylethyl]carbamoyl]cyclohexane-1-carboxylate?
cis-(1S,2R)-2-[phenyl-[(1S)-1-pyridin-2-ylethyl]carbamoyl]cyclohexane-1-carboxylate has a molecular weight of 351.43 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-[phenyl-[(1S)-1-pyridin-2-ylethyl]carbamoyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 11862731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).