cis-(1S,2R)-2-[(4-propoxycarbonylphenyl)carbamoyl]cyclohexane-1-carboxylic acid

C18H23NO5 — CID 23013499

IUPACcis-(1S,2R)-2-[(4-propoxycarbonylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESCCCOC(=O)c1ccc(NC(=O)[C@@H]2CCCC[C@@H]2C(=O)O)cc1
InChIInChI=1S/C18H23NO5/c1-2-11-24-18(23)12-7-9-13(10-8-12)19-16(20)14-5-3-4-6-15(14)17(21)22/h7-10,14-15H,2-6,11H2,1H3,(H,19,20)(H,21,22)/t14-,15+/m1/s1
InChIKeyVTSROBLLIGDLLO-CABCVRRESA-N
MW333.38 g/mol
LogP3.08
Rot. Bonds6

About cis-(1S,2R)-2-[(4-propoxycarbonylphenyl)carbamoyl]cyclohexane-1-carboxylic acid

cis-(1S,2R)-2-[(4-propoxycarbonylphenyl)carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 23013499) has the molecular formula C18H23NO5 and a molecular weight of 333.38 g/mol. Its IUPAC name is cis-(1S,2R)-2-[(4-propoxycarbonylphenyl)carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2R)-2-[(4-propoxycarbonylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID23013499
Molecular FormulaC18H23NO5
Molecular Weight333.38 g/mol
Exact Mass333.16
IUPAC Namecis-(1S,2R)-2-[(4-propoxycarbonylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESCCCOC(=O)c1ccc(NC(=O)[C@@H]2CCCC[C@@H]2C(=O)O)cc1
InChIInChI=1S/C18H23NO5/c1-2-11-24-18(23)12-7-9-13(10-8-12)19-16(20)14-5-3-4-6-15(14)17(21)22/h7-10,14-15H,2-6,11H2,1H3,(H,19,20)(H,21,22)/t14-,15+/m1/s1
InChIKeyVTSROBLLIGDLLO-CABCVRRESA-N
XLogP3.08
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

cis-(1R,2S)-2-[(4-ethylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 853832
(1S,6S)-6-[(4-butoxycarbonylphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 7111802
cis-(1R,2S)-2-[(4-ethoxycarbonylphenyl)carbamoyl]cyclohexane-1-carboxylate
CID 6939063
propyl 4-(bicyclo[2.2.1]heptane-2-carbonylamino)benzoate
CID 3386849
trans-(1S,2S)-2-[[4-(butanoylamino)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 26257020
cis-(1S,2R)-2-[(4-propylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 27484548
cis-(1R,2S)-2-[(4-propylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 27484556
2-[(4-decoxyphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 56970029
(1R,6S)-6-[(4-ethoxycarbonylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 40537606
trans-(1S,2S)-2-[(4-methoxyphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 774391
propyl 4-[[2-[cyclohexyl(methyl)amino]acetyl]amino]benzoate
CID 54817758
3-[(4-propoxycarbonylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 3811533

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[(4-propoxycarbonylphenyl)carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1S,2R)-2-[(4-propoxycarbonylphenyl)carbamoyl]cyclohexane-1-carboxylic acid (CID 23013499) is cis-(1S,2R)-2-[(4-propoxycarbonylphenyl)carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2R)-2-[(4-propoxycarbonylphenyl)carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2R)-2-[(4-propoxycarbonylphenyl)carbamoyl]cyclohexane-1-carboxylic acid is CCCOC(=O)c1ccc(NC(=O)[C@@H]2CCCC[C@@H]2C(=O)O)cc1.
What is the InChIKey of cis-(1S,2R)-2-[(4-propoxycarbonylphenyl)carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is VTSROBLLIGDLLO-CABCVRRESA-N. The full InChI is InChI=1S/C18H23NO5/c1-2-11-24-18(23)12-7-9-13(10-8-12)19-16(20)14-5-3-4-6-15(14)17(21)22/h7-10,14-15H,2-6,11H2,1H3,(H,19,20)(H,21,22)/t14-,15+/m1/s1.
What are the key properties of cis-(1S,2R)-2-[(4-propoxycarbonylphenyl)carbamoyl]cyclohexane-1-carboxylic acid?
cis-(1S,2R)-2-[(4-propoxycarbonylphenyl)carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 333.38 g/mol, XLogP of 3.08, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-[(4-propoxycarbonylphenyl)carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 23013499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).