cis-(1S,3R)-3-[benzyl(2,3-dihydro-1H-inden-1-yl)carbamoyl]cyclohexane-1-carboxylic acid

C24H27NO3 — CID 134069273

IUPACcis-(1S,3R)-3-[benzyl(2,3-dihydro-1H-inden-1-yl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)[C@H]1CCC[C@@H](C(=O)N(Cc2ccccc2)C2CCc3ccccc32)C1
InChIInChI=1S/C24H27NO3/c26-23(19-10-6-11-20(15-19)24(27)28)25(16-17-7-2-1-3-8-17)22-14-13-18-9-4-5-12-21(18)22/h1-5,7-9,12,19-20,22H,6,10-11,13-16H2,(H,27,28)/t19-,20+,22?/m1/s1
InChIKeyZHUOAPMFQSEUIV-MFCMXAAESA-N
MW377.48 g/mol
LogP4.59
Rot. Bonds5

About cis-(1S,3R)-3-[benzyl(2,3-dihydro-1H-inden-1-yl)carbamoyl]cyclohexane-1-carboxylic acid

cis-(1S,3R)-3-[benzyl(2,3-dihydro-1H-inden-1-yl)carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 134069273) has the molecular formula C24H27NO3 and a molecular weight of 377.48 g/mol. Its IUPAC name is cis-(1S,3R)-3-[benzyl(2,3-dihydro-1H-inden-1-yl)carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,3R)-3-[benzyl(2,3-dihydro-1H-inden-1-yl)carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID134069273
Molecular FormulaC24H27NO3
Molecular Weight377.48 g/mol
Exact Mass377.20
IUPAC Namecis-(1S,3R)-3-[benzyl(2,3-dihydro-1H-inden-1-yl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)[C@H]1CCC[C@@H](C(=O)N(Cc2ccccc2)C2CCc3ccccc32)C1
InChIInChI=1S/C24H27NO3/c26-23(19-10-6-11-20(15-19)24(27)28)25(16-17-7-2-1-3-8-17)22-14-13-18-9-4-5-12-21(18)22/h1-5,7-9,12,19-20,22H,6,10-11,13-16H2,(H,27,28)/t19-,20+,22?/m1/s1
InChIKeyZHUOAPMFQSEUIV-MFCMXAAESA-N
XLogP4.59
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.48
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-[benzyl(2,3-dihydro-1H-inden-1-yl)carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1S,3R)-3-[benzyl(2,3-dihydro-1H-inden-1-yl)carbamoyl]cyclohexane-1-carboxylic acid (CID 134069273) is cis-(1S,3R)-3-[benzyl(2,3-dihydro-1H-inden-1-yl)carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,3R)-3-[benzyl(2,3-dihydro-1H-inden-1-yl)carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1S,3R)-3-[benzyl(2,3-dihydro-1H-inden-1-yl)carbamoyl]cyclohexane-1-carboxylic acid is O=C(O)[C@H]1CCC[C@@H](C(=O)N(Cc2ccccc2)C2CCc3ccccc32)C1.
What is the InChIKey of cis-(1S,3R)-3-[benzyl(2,3-dihydro-1H-inden-1-yl)carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is ZHUOAPMFQSEUIV-MFCMXAAESA-N. The full InChI is InChI=1S/C24H27NO3/c26-23(19-10-6-11-20(15-19)24(27)28)25(16-17-7-2-1-3-8-17)22-14-13-18-9-4-5-12-21(18)22/h1-5,7-9,12,19-20,22H,6,10-11,13-16H2,(H,27,28)/t19-,20+,22?/m1/s1.
What are the key properties of cis-(1S,3R)-3-[benzyl(2,3-dihydro-1H-inden-1-yl)carbamoyl]cyclohexane-1-carboxylic acid?
cis-(1S,3R)-3-[benzyl(2,3-dihydro-1H-inden-1-yl)carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 377.48 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-[benzyl(2,3-dihydro-1H-inden-1-yl)carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 134069273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).