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

C19H25NO3 — CID 27510435

IUPAC(1S,2S,3R,4R)-3-[[(1S)-1-(4-ethylphenyl)ethyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCCc1ccc([C@H](C)NC(=O)[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C(=O)O)cc1
InChIInChI=1S/C19H25NO3/c1-3-12-4-6-13(7-5-12)11(2)20-18(21)16-14-8-9-15(10-14)17(16)19(22)23/h4-7,11,14-17H,3,8-10H2,1-2H3,(H,20,21)(H,22,23)/t11-,14+,15-,16+,17-/m0/s1
InChIKeyVVTYZBMMOYMALJ-ULSVASMSSA-N
MW315.41 g/mol
LogP3.17
Rot. Bonds5

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

(1S,2S,3R,4R)-3-[[(1S)-1-(4-ethylphenyl)ethyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 27510435) has the molecular formula C19H25NO3 and a molecular weight of 315.41 g/mol. Its IUPAC name is (1S,2S,3R,4R)-3-[[(1S)-1-(4-ethylphenyl)ethyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,3R,4R)-3-[[(1S)-1-(4-ethylphenyl)ethyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID27510435
Molecular FormulaC19H25NO3
Molecular Weight315.41 g/mol
Exact Mass315.18
IUPAC Name(1S,2S,3R,4R)-3-[[(1S)-1-(4-ethylphenyl)ethyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCCc1ccc([C@H](C)NC(=O)[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C(=O)O)cc1
InChIInChI=1S/C19H25NO3/c1-3-12-4-6-13(7-5-12)11(2)20-18(21)16-14-8-9-15(10-14)17(16)19(22)23/h4-7,11,14-17H,3,8-10H2,1-2H3,(H,20,21)(H,22,23)/t11-,14+,15-,16+,17-/m0/s1
InChIKeyVVTYZBMMOYMALJ-ULSVASMSSA-N
XLogP3.17
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,2S,3R,4S)-3-[[(1R)-1-(4-methylphenyl)ethyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 18557962
(1S,2S,3S,4R)-3-[[(1R)-1-(4-methoxyphenyl)ethyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 11921975
(1S,2S,3S,4S)-3-[[(1S)-1-pyridin-4-ylethyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 124718039
(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
3-amino-N-(1-phenylethyl)bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride
CID 119669695
(1S,2R,3S,4S)-3-[[4-(4-ethylphenyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 124763901
3-amino-N-[1-(4-methylphenyl)ethyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride
CID 119705788
N-[(1R)-1-(4-ethylphenyl)ethyl]-1-methylsulfonylpiperidine-4-carboxamide
CID 95877731
(1R,2S,3S,4R)-7-propan-2-ylidene-3-[[(1S)-1-(4-propylphenyl)ethyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 124714972
(1S,2S,3S,4S)-7-propan-2-ylidene-3-[[(1S)-1-(4-propylphenyl)ethyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 98297384
(1R,2S,3R,4R)-7-propan-2-ylidene-3-[[(1S)-1-(4-propylphenyl)ethyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 124714971

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,4R)-3-[[(1S)-1-(4-ethylphenyl)ethyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1S,2S,3R,4R)-3-[[(1S)-1-(4-ethylphenyl)ethyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid (CID 27510435) is (1S,2S,3R,4R)-3-[[(1S)-1-(4-ethylphenyl)ethyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1S,2S,3R,4R)-3-[[(1S)-1-(4-ethylphenyl)ethyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1S,2S,3R,4R)-3-[[(1S)-1-(4-ethylphenyl)ethyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid is CCc1ccc([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,4R)-3-[[(1S)-1-(4-ethylphenyl)ethyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is VVTYZBMMOYMALJ-ULSVASMSSA-N. The full InChI is InChI=1S/C19H25NO3/c1-3-12-4-6-13(7-5-12)11(2)20-18(21)16-14-8-9-15(10-14)17(16)19(22)23/h4-7,11,14-17H,3,8-10H2,1-2H3,(H,20,21)(H,22,23)/t11-,14+,15-,16+,17-/m0/s1.
What are the key properties of (1S,2S,3R,4R)-3-[[(1S)-1-(4-ethylphenyl)ethyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
(1S,2S,3R,4R)-3-[[(1S)-1-(4-ethylphenyl)ethyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 315.41 g/mol, XLogP of 3.17, 5 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-[[(1S)-1-(4-ethylphenyl)ethyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 27510435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).