(1S,2S,3R,4R)-3-[(3-chloro-4-methylphenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid

C19H22ClNO3 — CID 11906880

IUPAC(1S,2S,3R,4R)-3-[(3-chloro-4-methylphenyl)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)Nc1ccc(C)c(Cl)c1)[C@H]2C(=O)O
InChIInChI=1S/C19H22ClNO3/c1-9(2)15-12-6-7-13(15)17(19(23)24)16(12)18(22)21-11-5-4-10(3)14(20)8-11/h4-5,8,12-13,16-17H,6-7H2,1-3H3,(H,21,22)(H,23,24)/t12-,13+,16+,17-/m0/s1
InChIKeyFASFRUJAPNQCNC-IXKJSCDLSA-N
MW347.84 g/mol
LogP4.28
Rot. Bonds3

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

(1S,2S,3R,4R)-3-[(3-chloro-4-methylphenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 11906880) has the molecular formula C19H22ClNO3 and a molecular weight of 347.84 g/mol. Its IUPAC name is (1S,2S,3R,4R)-3-[(3-chloro-4-methylphenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,3R,4R)-3-[(3-chloro-4-methylphenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID11906880
Molecular FormulaC19H22ClNO3
Molecular Weight347.84 g/mol
Exact Mass347.13
IUPAC Name(1S,2S,3R,4R)-3-[(3-chloro-4-methylphenyl)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)Nc1ccc(C)c(Cl)c1)[C@H]2C(=O)O
InChIInChI=1S/C19H22ClNO3/c1-9(2)15-12-6-7-13(15)17(19(23)24)16(12)18(22)21-11-5-4-10(3)14(20)8-11/h4-5,8,12-13,16-17H,6-7H2,1-3H3,(H,21,22)(H,23,24)/t12-,13+,16+,17-/m0/s1
InChIKeyFASFRUJAPNQCNC-IXKJSCDLSA-N
XLogP4.28
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.84
LogP ≤ 54.28
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,4R)-3-[(3,5-dimethylphenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
CID 99721609
(1R,2R,3R,4S)-3-[(3,5-dimethylphenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
CID 874718
(1S,2R,3R,4R)-3-(phenylcarbamoyl)-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
CID 27485869
(1S,2S,3R,4R)-3-[(3-chloro-4-methylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 110190846
(1S,2R,3R,4S)-3-[(3-chloro-4-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 98140520
(1R,2R,3R,4S)-3-[(3-chloro-4-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 18557832
(1R,4Z,8R)-N-(3-chloro-4-methylphenyl)bicyclo[6.1.0]non-4-ene-9-carboxamide
CID 5412789
(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
(1R,2S,3S,4R)-3-[(3-chloro-4-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98292039
(1S,2S,3R,4S)-3-[(4-morpholin-4-ylphenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
CID 98296654
(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 (1S,2S,3R,4R)-3-[(3-chloro-4-methylphenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1S,2S,3R,4R)-3-[(3-chloro-4-methylphenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid (CID 11906880) is (1S,2S,3R,4R)-3-[(3-chloro-4-methylphenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1S,2S,3R,4R)-3-[(3-chloro-4-methylphenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1S,2S,3R,4R)-3-[(3-chloro-4-methylphenyl)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)Nc1ccc(C)c(Cl)c1)[C@H]2C(=O)O.
What is the InChIKey of (1S,2S,3R,4R)-3-[(3-chloro-4-methylphenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is FASFRUJAPNQCNC-IXKJSCDLSA-N. The full InChI is InChI=1S/C19H22ClNO3/c1-9(2)15-12-6-7-13(15)17(19(23)24)16(12)18(22)21-11-5-4-10(3)14(20)8-11/h4-5,8,12-13,16-17H,6-7H2,1-3H3,(H,21,22)(H,23,24)/t12-,13+,16+,17-/m0/s1.
What are the key properties of (1S,2S,3R,4R)-3-[(3-chloro-4-methylphenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid?
(1S,2S,3R,4R)-3-[(3-chloro-4-methylphenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 347.84 g/mol, XLogP of 4.28, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,4R)-3-[(3-chloro-4-methylphenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 11906880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).