(1S,2R,3R,4S)-3-[(2-methylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid

C16H19NO3 — CID 124581479

IUPAC(1S,2R,3R,4S)-3-[(2-methylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCc1ccccc1NC(=O)[C@@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=O)O
InChIInChI=1S/C16H19NO3/c1-9-4-2-3-5-12(9)17-15(18)13-10-6-7-11(8-10)14(13)16(19)20/h2-5,10-11,13-14H,6-8H2,1H3,(H,17,18)(H,19,20)/t10-,11-,13+,14+/m0/s1
InChIKeyMWBUDQFBEFLOSE-CDGCEXEKSA-N
MW273.33 g/mol
LogP2.68
Rot. Bonds3

About (1S,2R,3R,4S)-3-[(2-methylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid

(1S,2R,3R,4S)-3-[(2-methylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 124581479) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is (1S,2R,3R,4S)-3-[(2-methylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,3R,4S)-3-[(2-methylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID124581479
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name(1S,2R,3R,4S)-3-[(2-methylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCc1ccccc1NC(=O)[C@@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=O)O
InChIInChI=1S/C16H19NO3/c1-9-4-2-3-5-12(9)17-15(18)13-10-6-7-11(8-10)14(13)16(19)20/h2-5,10-11,13-14H,6-8H2,1H3,(H,17,18)(H,19,20)/t10-,11-,13+,14+/m0/s1
InChIKeyMWBUDQFBEFLOSE-CDGCEXEKSA-N
XLogP2.68
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

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Related Compounds

(1R,2S,4R,5S)-N-(2-methylphenyl)tricyclo[3.2.1.02,4]octane-3-carboxamide
CID 685768
3-[(2-fluorophenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 4591687
(1S,2S,3R,4R)-3-[(2-fluorophenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 51398600
(1S,2S,3S,4R)-3-[(2-methoxyphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 40636116
(1S,2S,3S,4S)-3-[(4-fluoro-2-methylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 18558014
(1S,2R,3S,4S)-3-[(2-methoxycarbonylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 124581474
(1S,2S,3S,4R)-3-(phenylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 1216637
(1S,2R,3S,4S)-3-[(2-methyl-6-propan-2-ylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 51014204
(1R,2R,3R,4R)-3-[(2-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124714769
(1S,2S,3S,4S)-3-[(5-methoxycarbonyl-2-methylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 98210206
(1S,2R,3R,4R)-3-[(2-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 11896564
(1S,2S,3S,4S)-3-[(2-phenylsulfanylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 98297529

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,4S)-3-[(2-methylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1S,2R,3R,4S)-3-[(2-methylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid (CID 124581479) is (1S,2R,3R,4S)-3-[(2-methylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1S,2R,3R,4S)-3-[(2-methylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1S,2R,3R,4S)-3-[(2-methylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid is Cc1ccccc1NC(=O)[C@@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=O)O.
What is the InChIKey of (1S,2R,3R,4S)-3-[(2-methylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is MWBUDQFBEFLOSE-CDGCEXEKSA-N. The full InChI is InChI=1S/C16H19NO3/c1-9-4-2-3-5-12(9)17-15(18)13-10-6-7-11(8-10)14(13)16(19)20/h2-5,10-11,13-14H,6-8H2,1H3,(H,17,18)(H,19,20)/t10-,11-,13+,14+/m0/s1.
What are the key properties of (1S,2R,3R,4S)-3-[(2-methylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
(1S,2R,3R,4S)-3-[(2-methylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 273.33 g/mol, XLogP of 2.68, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,4S)-3-[(2-methylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 124581479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).