cis-(1S,2R)-2-(2-pyridin-4-ylethylcarbamoyl)cyclohexane-1-carboxylic acid

C15H20N2O3 — CID 713934

IUPACcis-(1S,2R)-2-(2-pyridin-4-ylethylcarbamoyl)cyclohexane-1-carboxylic acid
SMILESO=C(O)[C@H]1CCCC[C@H]1C(=O)NCCc1ccncc1
InChIInChI=1S/C15H20N2O3/c18-14(12-3-1-2-4-13(12)15(19)20)17-10-7-11-5-8-16-9-6-11/h5-6,8-9,12-13H,1-4,7,10H2,(H,17,18)(H,19,20)/t12-,13+/m1/s1
InChIKeySHFXMTJZLYNCPQ-OLZOCXBDSA-N
MW276.34 g/mol
LogP1.63
Rot. Bonds5

About cis-(1S,2R)-2-(2-pyridin-4-ylethylcarbamoyl)cyclohexane-1-carboxylic acid

cis-(1S,2R)-2-(2-pyridin-4-ylethylcarbamoyl)cyclohexane-1-carboxylic acid (PubChem CID 713934) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is cis-(1S,2R)-2-(2-pyridin-4-ylethylcarbamoyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2R)-2-(2-pyridin-4-ylethylcarbamoyl)cyclohexane-1-carboxylic acid
PubChem CID713934
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Namecis-(1S,2R)-2-(2-pyridin-4-ylethylcarbamoyl)cyclohexane-1-carboxylic acid
SMILESO=C(O)[C@H]1CCCC[C@H]1C(=O)NCCc1ccncc1
InChIInChI=1S/C15H20N2O3/c18-14(12-3-1-2-4-13(12)15(19)20)17-10-7-11-5-8-16-9-6-11/h5-6,8-9,12-13H,1-4,7,10H2,(H,17,18)(H,19,20)/t12-,13+/m1/s1
InChIKeySHFXMTJZLYNCPQ-OLZOCXBDSA-N
XLogP1.63
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

trans-(1R,2R)-2-(2-phenylethylcarbamoyl)cyclohexane-1-carboxylic acid
CID 795950
cis-(1S,2R)-2-[2-(4-chlorophenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 1265526
cis-(1R,2S)-2-(4-phenylbutylcarbamoyl)cyclohexane-1-carboxylic acid
CID 7034638
2-[2-[4-(4-methylphenoxy)phenyl]ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 22684450
cis-(1R,2S)-2-hydroxy-N-(2-phenylethyl)cyclohexane-1-carboxamide
CID 13313986
cis-(1S,2R)-2-[2-(3-chlorophenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 898467
2-[2-(4-propoxyphenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 22687528
trans-(1S,2S)-2-[[4-(pyridin-4-ylmethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 40611123
2-[2-(2-methylpyrazol-3-yl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 104693313
N-[(1R,2S)-2-(2-phenylethylcarbamoyl)cyclopentyl]pyridine-4-carboxamide
CID 91913012
2-[2-(furan-2-yl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 54867947
2-[2-[4-[3-(dimethylamino)propoxy]phenyl]ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 20992239

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-(2-pyridin-4-ylethylcarbamoyl)cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1S,2R)-2-(2-pyridin-4-ylethylcarbamoyl)cyclohexane-1-carboxylic acid (CID 713934) is cis-(1S,2R)-2-(2-pyridin-4-ylethylcarbamoyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2R)-2-(2-pyridin-4-ylethylcarbamoyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2R)-2-(2-pyridin-4-ylethylcarbamoyl)cyclohexane-1-carboxylic acid is O=C(O)[C@H]1CCCC[C@H]1C(=O)NCCc1ccncc1.
What is the InChIKey of cis-(1S,2R)-2-(2-pyridin-4-ylethylcarbamoyl)cyclohexane-1-carboxylic acid?
The InChIKey is SHFXMTJZLYNCPQ-OLZOCXBDSA-N. The full InChI is InChI=1S/C15H20N2O3/c18-14(12-3-1-2-4-13(12)15(19)20)17-10-7-11-5-8-16-9-6-11/h5-6,8-9,12-13H,1-4,7,10H2,(H,17,18)(H,19,20)/t12-,13+/m1/s1.
What are the key properties of cis-(1S,2R)-2-(2-pyridin-4-ylethylcarbamoyl)cyclohexane-1-carboxylic acid?
cis-(1S,2R)-2-(2-pyridin-4-ylethylcarbamoyl)cyclohexane-1-carboxylic acid has a molecular weight of 276.34 g/mol, XLogP of 1.63, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-(2-pyridin-4-ylethylcarbamoyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 713934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).