(1S,2S,3S,4S)-3-(3,3-diphenylpropylcarbamoyl)-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid

C27H31NO3 — CID 7494707

IUPAC(1S,2S,3S,4S)-3-(3,3-diphenylpropylcarbamoyl)-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC(C)=C1[C@H]2CC[C@H]1[C@H](C(=O)NCCC(c1ccccc1)c1ccccc1)[C@H]2C(=O)O
InChIInChI=1S/C27H31NO3/c1-17(2)23-21-13-14-22(23)25(27(30)31)24(21)26(29)28-16-15-20(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,20-22,24-25H,13-16H2,1-2H3,(H,28,29)(H,30,31)/t21-,22-,24+,25+/m1/s1
InChIKeyDHJHVSUPQKWXTJ-SDZTWWDVSA-N
MW417.55 g/mol
LogP5.02
Rot. Bonds7

About (1S,2S,3S,4S)-3-(3,3-diphenylpropylcarbamoyl)-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid

(1S,2S,3S,4S)-3-(3,3-diphenylpropylcarbamoyl)-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 7494707) has the molecular formula C27H31NO3 and a molecular weight of 417.55 g/mol. Its IUPAC name is (1S,2S,3S,4S)-3-(3,3-diphenylpropylcarbamoyl)-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,3S,4S)-3-(3,3-diphenylpropylcarbamoyl)-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID7494707
Molecular FormulaC27H31NO3
Molecular Weight417.55 g/mol
Exact Mass417.23
IUPAC Name(1S,2S,3S,4S)-3-(3,3-diphenylpropylcarbamoyl)-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC(C)=C1[C@H]2CC[C@H]1[C@H](C(=O)NCCC(c1ccccc1)c1ccccc1)[C@H]2C(=O)O
InChIInChI=1S/C27H31NO3/c1-17(2)23-21-13-14-22(23)25(27(30)31)24(21)26(29)28-16-15-20(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,20-22,24-25H,13-16H2,1-2H3,(H,28,29)(H,30,31)/t21-,22-,24+,25+/m1/s1
InChIKeyDHJHVSUPQKWXTJ-SDZTWWDVSA-N
XLogP5.02
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.55
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1S,2S,3S,4S)-3-[[(1S)-1-phenylethyl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
CID 98275277
(1R,2S,3R,4S)-3-(3,3-diphenylpropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11903174
(1R,2S,3R,4S)-3-[2-(3-chlorophenyl)ethylcarbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
CID 11902643
(1S,2R,3R,4S)-3-(3,3-diphenylpropylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98290571
(1R,2R,3S,4R)-7-propan-2-ylidenebicyclo[2.2.1]heptane-2,3-dicarboxylic acid
CID 18556441
cis-(1R,2S)-2-(3,3-diphenylpropylcarbamoyl)cyclohexane-1-carboxylate
CID 7494273
(1R,2S,3R,4R)-3-(3,3-diphenylpropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 18555130
(1R,2S,3S,4R)-7-propan-2-ylidene-3-[[(1S)-1-(4-propylphenyl)ethyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 124714972
(1R,2R,3R,4S)-3-[(3,5-dimethylphenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
CID 874718
N-(3,3-diphenylpropyl)-3-methylbut-2-enamide
CID 30707802
N-(3,3-diphenylpropyl)-1-(6-methyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
CID 90611269
2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(3,3-diphenylpropyl)propanamide
CID 112791234

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,4S)-3-(3,3-diphenylpropylcarbamoyl)-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1S,2S,3S,4S)-3-(3,3-diphenylpropylcarbamoyl)-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid (CID 7494707) is (1S,2S,3S,4S)-3-(3,3-diphenylpropylcarbamoyl)-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1S,2S,3S,4S)-3-(3,3-diphenylpropylcarbamoyl)-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1S,2S,3S,4S)-3-(3,3-diphenylpropylcarbamoyl)-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid is CC(C)=C1[C@H]2CC[C@H]1[C@H](C(=O)NCCC(c1ccccc1)c1ccccc1)[C@H]2C(=O)O.
What is the InChIKey of (1S,2S,3S,4S)-3-(3,3-diphenylpropylcarbamoyl)-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is DHJHVSUPQKWXTJ-SDZTWWDVSA-N. The full InChI is InChI=1S/C27H31NO3/c1-17(2)23-21-13-14-22(23)25(27(30)31)24(21)26(29)28-16-15-20(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,20-22,24-25H,13-16H2,1-2H3,(H,28,29)(H,30,31)/t21-,22-,24+,25+/m1/s1.
What are the key properties of (1S,2S,3S,4S)-3-(3,3-diphenylpropylcarbamoyl)-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid?
(1S,2S,3S,4S)-3-(3,3-diphenylpropylcarbamoyl)-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 417.55 g/mol, XLogP of 5.02, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,4S)-3-(3,3-diphenylpropylcarbamoyl)-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 7494707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).