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

C20H25NO3 — CID 98275277

IUPAC(1S,2S,3S,4S)-3-[[(1S)-1-phenylethyl]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)N[C@@H](C)c1ccccc1)[C@H]2C(=O)O
InChIInChI=1S/C20H25NO3/c1-11(2)16-14-9-10-15(16)18(20(23)24)17(14)19(22)21-12(3)13-7-5-4-6-8-13/h4-8,12,14-15,17-18H,9-10H2,1-3H3,(H,21,22)(H,23,24)/t12-,14+,15+,17-,18-/m0/s1
InChIKeyIQKSRPUGWPQFJW-OZNHZTKRSA-N
MW327.42 g/mol
LogP3.56
Rot. Bonds4

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

(1S,2S,3S,4S)-3-[[(1S)-1-phenylethyl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 98275277) has the molecular formula C20H25NO3 and a molecular weight of 327.42 g/mol. Its IUPAC name is (1S,2S,3S,4S)-3-[[(1S)-1-phenylethyl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,3S,4S)-3-[[(1S)-1-phenylethyl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID98275277
Molecular FormulaC20H25NO3
Molecular Weight327.42 g/mol
Exact Mass327.18
IUPAC Name(1S,2S,3S,4S)-3-[[(1S)-1-phenylethyl]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)N[C@@H](C)c1ccccc1)[C@H]2C(=O)O
InChIInChI=1S/C20H25NO3/c1-11(2)16-14-9-10-15(16)18(20(23)24)17(14)19(22)21-12(3)13-7-5-4-6-8-13/h4-8,12,14-15,17-18H,9-10H2,1-3H3,(H,21,22)(H,23,24)/t12-,14+,15+,17-,18-/m0/s1
InChIKeyIQKSRPUGWPQFJW-OZNHZTKRSA-N
XLogP3.56
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,2S,3S,4S)-3-[[(1S)-1-phenylethyl]carbamoyl]-7-propan-2-ylidenebicyclo[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,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,3S,4R)-7-propan-2-ylidene-3-[[(1S)-1-(4-propylphenyl)ethyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 124714972
(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
(1R,2R,3S,4R)-7-propan-2-ylidenebicyclo[2.2.1]heptane-2,3-dicarboxylic acid
CID 18556441
(1R,2S,3R,4R)-3-[[(1R)-1-phenylethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98152610
(1R,2S,3S,4R)-3-[[(1S)-1-phenylethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98152611
1-N,4-N-bis[(1S)-1-phenylethyl]cyclohexane-1,4-dicarboxamide
CID 40636599
(1R,2R,3R,4S)-2-N,3-N-bis(1-phenylethyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide
CID 101191099
(2S)-N-[(1S)-1-phenylethyl]oxolane-2-carboxamide
CID 896917
(1S,2S,3R,4R)-3-[[(1R)-1-phenylethyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate
CID 11922437
3,4-dimethyl-6-(1-phenylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 23910468
(1R,2S,3R,4R)-3-[[(1R)-1-pyridin-4-ylethyl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 98301620

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,4S)-3-[[(1S)-1-phenylethyl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1S,2S,3S,4S)-3-[[(1S)-1-phenylethyl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid (CID 98275277) is (1S,2S,3S,4S)-3-[[(1S)-1-phenylethyl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1S,2S,3S,4S)-3-[[(1S)-1-phenylethyl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1S,2S,3S,4S)-3-[[(1S)-1-phenylethyl]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)N[C@@H](C)c1ccccc1)[C@H]2C(=O)O.
What is the InChIKey of (1S,2S,3S,4S)-3-[[(1S)-1-phenylethyl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is IQKSRPUGWPQFJW-OZNHZTKRSA-N. The full InChI is InChI=1S/C20H25NO3/c1-11(2)16-14-9-10-15(16)18(20(23)24)17(14)19(22)21-12(3)13-7-5-4-6-8-13/h4-8,12,14-15,17-18H,9-10H2,1-3H3,(H,21,22)(H,23,24)/t12-,14+,15+,17-,18-/m0/s1.
What are the key properties of (1S,2S,3S,4S)-3-[[(1S)-1-phenylethyl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid?
(1S,2S,3S,4S)-3-[[(1S)-1-phenylethyl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 327.42 g/mol, XLogP of 3.56, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,4S)-3-[[(1S)-1-phenylethyl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 98275277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).