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

C18H23NO3 — CID 18557962

IUPAC(1S,2S,3R,4S)-3-[[(1R)-1-(4-methylphenyl)ethyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCc1ccc([C@@H](C)NC(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]2C(=O)O)cc1
InChIInChI=1S/C18H23NO3/c1-10-3-5-12(6-4-10)11(2)19-17(20)15-13-7-8-14(9-13)16(15)18(21)22/h3-6,11,13-16H,7-9H2,1-2H3,(H,19,20)(H,21,22)/t11-,13+,14+,15-,16+/m1/s1
InChIKeyIMDFZIJZZVRMEW-CHUNWDLHSA-N
MW301.39 g/mol
LogP2.92
Rot. Bonds4

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

(1S,2S,3R,4S)-3-[[(1R)-1-(4-methylphenyl)ethyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 18557962) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is (1S,2S,3R,4S)-3-[[(1R)-1-(4-methylphenyl)ethyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,3R,4S)-3-[[(1R)-1-(4-methylphenyl)ethyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID18557962
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Name(1S,2S,3R,4S)-3-[[(1R)-1-(4-methylphenyl)ethyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCc1ccc([C@@H](C)NC(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]2C(=O)O)cc1
InChIInChI=1S/C18H23NO3/c1-10-3-5-12(6-4-10)11(2)19-17(20)15-13-7-8-14(9-13)16(15)18(21)22/h3-6,11,13-16H,7-9H2,1-2H3,(H,19,20)(H,21,22)/t11-,13+,14+,15-,16+/m1/s1
InChIKeyIMDFZIJZZVRMEW-CHUNWDLHSA-N
XLogP2.92
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1S,2S,3S,4R)-3-[[(1R)-1-(4-methoxyphenyl)ethyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 11921975
(1S,2S,3R,4R)-3-[[(1S)-1-(4-ethylphenyl)ethyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 27510435
(1S,2S,3S,4S)-3-[[(1S)-1-pyridin-4-ylethyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 124718039
3-amino-N-[1-(4-methylphenyl)ethyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride
CID 119705788
2-[1-(4-methylphenyl)ethylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120974742
(2S,3R)-3-[[(1S)-1-pyridin-4-ylethyl]carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 27492443
(1S,2S,3R,4R)-3-[[(1R)-1-phenylethyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate
CID 11922437
(2R,5S)-5-[1-(4-methylphenyl)ethylcarbamoyl]oxolane-2-carboxylic acid
CID 102944580
3-amino-N-(1-phenylethyl)bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride
CID 119669695
3-amino-N-[1-(3,5-dimethylphenyl)ethyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride
CID 119778488
3-amino-N-[1-[4-(trifluoromethyl)phenyl]ethyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride
CID 119706887
(1S,6S)-6-[[(1R)-1-(4-methylphenyl)ethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 27475382

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,4S)-3-[[(1R)-1-(4-methylphenyl)ethyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1S,2S,3R,4S)-3-[[(1R)-1-(4-methylphenyl)ethyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid (CID 18557962) is (1S,2S,3R,4S)-3-[[(1R)-1-(4-methylphenyl)ethyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1S,2S,3R,4S)-3-[[(1R)-1-(4-methylphenyl)ethyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1S,2S,3R,4S)-3-[[(1R)-1-(4-methylphenyl)ethyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid is Cc1ccc([C@@H](C)NC(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]2C(=O)O)cc1.
What is the InChIKey of (1S,2S,3R,4S)-3-[[(1R)-1-(4-methylphenyl)ethyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is IMDFZIJZZVRMEW-CHUNWDLHSA-N. The full InChI is InChI=1S/C18H23NO3/c1-10-3-5-12(6-4-10)11(2)19-17(20)15-13-7-8-14(9-13)16(15)18(21)22/h3-6,11,13-16H,7-9H2,1-2H3,(H,19,20)(H,21,22)/t11-,13+,14+,15-,16+/m1/s1.
What are the key properties of (1S,2S,3R,4S)-3-[[(1R)-1-(4-methylphenyl)ethyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
(1S,2S,3R,4S)-3-[[(1R)-1-(4-methylphenyl)ethyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 301.39 g/mol, XLogP of 2.92, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,4S)-3-[[(1R)-1-(4-methylphenyl)ethyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 18557962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).