(1S,2R,3S,4S)-3-[(2-methyl-6-propan-2-ylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid

C19H25NO3 — CID 51014204

IUPAC(1S,2R,3S,4S)-3-[(2-methyl-6-propan-2-ylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCc1cccc(C(C)C)c1NC(=O)[C@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=O)O
InChIInChI=1S/C19H25NO3/c1-10(2)14-6-4-5-11(3)17(14)20-18(21)15-12-7-8-13(9-12)16(15)19(22)23/h4-6,10,12-13,15-16H,7-9H2,1-3H3,(H,20,21)(H,22,23)/t12-,13-,15-,16+/m0/s1
InChIKeyWIGFLPLDFXLMGI-DARAHFNDSA-N
MW315.41 g/mol
LogP3.80
Rot. Bonds4

About (1S,2R,3S,4S)-3-[(2-methyl-6-propan-2-ylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid

(1S,2R,3S,4S)-3-[(2-methyl-6-propan-2-ylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 51014204) has the molecular formula C19H25NO3 and a molecular weight of 315.41 g/mol. Its IUPAC name is (1S,2R,3S,4S)-3-[(2-methyl-6-propan-2-ylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,3S,4S)-3-[(2-methyl-6-propan-2-ylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID51014204
Molecular FormulaC19H25NO3
Molecular Weight315.41 g/mol
Exact Mass315.18
IUPAC Name(1S,2R,3S,4S)-3-[(2-methyl-6-propan-2-ylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCc1cccc(C(C)C)c1NC(=O)[C@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=O)O
InChIInChI=1S/C19H25NO3/c1-10(2)14-6-4-5-11(3)17(14)20-18(21)15-12-7-8-13(9-12)16(15)19(22)23/h4-6,10,12-13,15-16H,7-9H2,1-3H3,(H,20,21)(H,22,23)/t12-,13-,15-,16+/m0/s1
InChIKeyWIGFLPLDFXLMGI-DARAHFNDSA-N
XLogP3.80
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (1S,2R,3S,4S)-3-[(2-methyl-6-propan-2-ylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid with MolForge

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Related Compounds

(1S,2R,3R,4S)-3-[(2-methylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 124581479
4-[(2-methyl-6-propan-2-ylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 120672180
2-[(2-methyl-6-propan-2-ylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 5061547
4-N-tert-butyl-1-N-(2-methyl-6-propan-2-ylphenyl)cyclohexane-1,4-dicarboxamide
CID 109149581
2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 11913397
N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 729062
2,2-dimethyl-3-[(2-methyl-6-propan-2-ylphenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 64837081
(1S,2S,3S,4R)-3-(phenylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 1216637
N-(2-methyl-6-propan-2-ylphenyl)thiolane-3-carboxamide
CID 110858311
2-methoxy-2-methyl-N-(2-methyl-6-propan-2-ylphenyl)propanamide
CID 103029054
2-cyclopropyl-2-[(2-methyl-6-propan-2-ylphenyl)carbamoylamino]acetic acid
CID 62711201
N-(2-methyl-6-propan-2-ylphenyl)piperidine-2-carboxamide
CID 10730082

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,4S)-3-[(2-methyl-6-propan-2-ylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1S,2R,3S,4S)-3-[(2-methyl-6-propan-2-ylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid (CID 51014204) is (1S,2R,3S,4S)-3-[(2-methyl-6-propan-2-ylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1S,2R,3S,4S)-3-[(2-methyl-6-propan-2-ylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1S,2R,3S,4S)-3-[(2-methyl-6-propan-2-ylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid is Cc1cccc(C(C)C)c1NC(=O)[C@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=O)O.
What is the InChIKey of (1S,2R,3S,4S)-3-[(2-methyl-6-propan-2-ylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is WIGFLPLDFXLMGI-DARAHFNDSA-N. The full InChI is InChI=1S/C19H25NO3/c1-10(2)14-6-4-5-11(3)17(14)20-18(21)15-12-7-8-13(9-12)16(15)19(22)23/h4-6,10,12-13,15-16H,7-9H2,1-3H3,(H,20,21)(H,22,23)/t12-,13-,15-,16+/m0/s1.
What are the key properties of (1S,2R,3S,4S)-3-[(2-methyl-6-propan-2-ylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
(1S,2R,3S,4S)-3-[(2-methyl-6-propan-2-ylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 315.41 g/mol, XLogP of 3.80, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,4S)-3-[(2-methyl-6-propan-2-ylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 51014204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).