(1R,2R,3R,4R)-3-[(3,5-dimethylphenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid

C20H25NO3 — CID 99721609

IUPAC(1R,2R,3R,4R)-3-[(3,5-dimethylphenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC(C)=C1[C@@H]2CC[C@@H]1[C@@H](C(=O)Nc1cc(C)cc(C)c1)[C@@H]2C(=O)O
InChIInChI=1S/C20H25NO3/c1-10(2)16-14-5-6-15(16)18(20(23)24)17(14)19(22)21-13-8-11(3)7-12(4)9-13/h7-9,14-15,17-18H,5-6H2,1-4H3,(H,21,22)(H,23,24)/t14-,15-,17+,18+/m0/s1
InChIKeyWLUUNDKHYAJMCU-CWLKWCNXSA-N
MW327.42 g/mol
LogP3.94
Rot. Bonds3

About (1R,2R,3R,4R)-3-[(3,5-dimethylphenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid

(1R,2R,3R,4R)-3-[(3,5-dimethylphenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 99721609) has the molecular formula C20H25NO3 and a molecular weight of 327.42 g/mol. Its IUPAC name is (1R,2R,3R,4R)-3-[(3,5-dimethylphenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,3R,4R)-3-[(3,5-dimethylphenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID99721609
Molecular FormulaC20H25NO3
Molecular Weight327.42 g/mol
Exact Mass327.18
IUPAC Name(1R,2R,3R,4R)-3-[(3,5-dimethylphenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC(C)=C1[C@@H]2CC[C@@H]1[C@@H](C(=O)Nc1cc(C)cc(C)c1)[C@@H]2C(=O)O
InChIInChI=1S/C20H25NO3/c1-10(2)16-14-5-6-15(16)18(20(23)24)17(14)19(22)21-13-8-11(3)7-12(4)9-13/h7-9,14-15,17-18H,5-6H2,1-4H3,(H,21,22)(H,23,24)/t14-,15-,17+,18+/m0/s1
InChIKeyWLUUNDKHYAJMCU-CWLKWCNXSA-N
XLogP3.94
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 53.94
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

(1R,2R,3R,4S)-3-[(3,5-dimethylphenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
CID 874718
(1S,2S,3S,4R)-3-[(3,5-dimethylphenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylate
CID 11906999
(1S,2R,3R,4R)-3-(phenylcarbamoyl)-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
CID 27485869
(1R,2S,3R,4S)-3-[(3-bromophenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
CID 51427182
(1S,2R,3R,4S)-3-[(3-bromophenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
CID 100731419
(1S,2S,3R,4R)-3-[(3-chloro-4-methylphenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
CID 11906880
(1R,2R,3S,4R)-7-propan-2-ylidenebicyclo[2.2.1]heptane-2,3-dicarboxylic acid
CID 18556441
(1S,2R,3R,4S)-7-propan-2-ylidenebicyclo[2.2.1]heptane-2,3-dicarboxylic acid
CID 100719829
(1S,2S,3R,4S)-3-[(4-morpholin-4-ylphenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
CID 98296654
(1S,2R,3R,4S)-3-[(2,5-difluorophenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
CID 100715746
3-[[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
CID 17379010
(1S,2S,3R,4S)-3-[[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
CID 98299553

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,4R)-3-[(3,5-dimethylphenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1R,2R,3R,4R)-3-[(3,5-dimethylphenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid (CID 99721609) is (1R,2R,3R,4R)-3-[(3,5-dimethylphenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1R,2R,3R,4R)-3-[(3,5-dimethylphenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1R,2R,3R,4R)-3-[(3,5-dimethylphenyl)carbamoyl]-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)Nc1cc(C)cc(C)c1)[C@@H]2C(=O)O.
What is the InChIKey of (1R,2R,3R,4R)-3-[(3,5-dimethylphenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is WLUUNDKHYAJMCU-CWLKWCNXSA-N. The full InChI is InChI=1S/C20H25NO3/c1-10(2)16-14-5-6-15(16)18(20(23)24)17(14)19(22)21-13-8-11(3)7-12(4)9-13/h7-9,14-15,17-18H,5-6H2,1-4H3,(H,21,22)(H,23,24)/t14-,15-,17+,18+/m0/s1.
What are the key properties of (1R,2R,3R,4R)-3-[(3,5-dimethylphenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid?
(1R,2R,3R,4R)-3-[(3,5-dimethylphenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 327.42 g/mol, XLogP of 3.94, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,4R)-3-[(3,5-dimethylphenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 99721609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).