(1R,2R,3R,4R)-3-[(2-methoxy-5-phenylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C21H19NO5 — CID 100817680

IUPAC(1R,2R,3R,4R)-3-[(2-methoxy-5-phenylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCOc1ccc(-c2ccccc2)cc1NC(=O)[C@@H]1[C@@H](C(=O)O)[C@H]2C=C[C@H]1O2
InChIInChI=1S/C21H19NO5/c1-26-15-8-7-13(12-5-3-2-4-6-12)11-14(15)22-20(23)18-16-9-10-17(27-16)19(18)21(24)25/h2-11,16-19H,1H3,(H,22,23)(H,24,25)/t16-,17-,18+,19+/m1/s1
InChIKeyPCBJUYJXNXXCMY-YRXWBPOGSA-N
MW365.39 g/mol
LogP2.95
Rot. Bonds5

About (1R,2R,3R,4R)-3-[(2-methoxy-5-phenylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

(1R,2R,3R,4R)-3-[(2-methoxy-5-phenylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 100817680) has the molecular formula C21H19NO5 and a molecular weight of 365.39 g/mol. Its IUPAC name is (1R,2R,3R,4R)-3-[(2-methoxy-5-phenylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,3R,4R)-3-[(2-methoxy-5-phenylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID100817680
Molecular FormulaC21H19NO5
Molecular Weight365.39 g/mol
Exact Mass365.13
IUPAC Name(1R,2R,3R,4R)-3-[(2-methoxy-5-phenylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCOc1ccc(-c2ccccc2)cc1NC(=O)[C@@H]1[C@@H](C(=O)O)[C@H]2C=C[C@H]1O2
InChIInChI=1S/C21H19NO5/c1-26-15-8-7-13(12-5-3-2-4-6-12)11-14(15)22-20(23)18-16-9-10-17(27-16)19(18)21(24)25/h2-11,16-19H,1H3,(H,22,23)(H,24,25)/t16-,17-,18+,19+/m1/s1
InChIKeyPCBJUYJXNXXCMY-YRXWBPOGSA-N
XLogP2.95
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,2R,3R,4R)-3-[(2-methoxy-5-phenylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-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,2R,3S,4S)-3-[(2-methoxy-5-phenylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98275176
(1R,2S,3S,4R)-3-[(2-methoxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124716341
(1R,2R,3R,4S)-3-[(2,5-dimethoxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 1221065
(1R,2R,3R,4R)-3-[(2-methoxy-5-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 99726333
(1S,2R,3R,4R)-3-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11922221
(1S,2R,3R,4S)-3-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98211385
(1S,2R,3R,4R)-3-[(2-hydroxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11869104
(1S,2R,3S,4R)-3-[(2-methoxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11860250
(1S,2R,3R,4R)-3-[(2-methoxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11889995
(1R,2R,3R,4R)-3-[(2-ethoxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 99720915
(1S,2R,3R,4R)-3-[(2-methylsulfanylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11895727
(1R,2S,3R,4R)-3-[(2-ethylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124712876

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,4R)-3-[(2-methoxy-5-phenylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1R,2R,3R,4R)-3-[(2-methoxy-5-phenylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 100817680) is (1R,2R,3R,4R)-3-[(2-methoxy-5-phenylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1R,2R,3R,4R)-3-[(2-methoxy-5-phenylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1R,2R,3R,4R)-3-[(2-methoxy-5-phenylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is COc1ccc(-c2ccccc2)cc1NC(=O)[C@@H]1[C@@H](C(=O)O)[C@H]2C=C[C@H]1O2.
What is the InChIKey of (1R,2R,3R,4R)-3-[(2-methoxy-5-phenylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is PCBJUYJXNXXCMY-YRXWBPOGSA-N. The full InChI is InChI=1S/C21H19NO5/c1-26-15-8-7-13(12-5-3-2-4-6-12)11-14(15)22-20(23)18-16-9-10-17(27-16)19(18)21(24)25/h2-11,16-19H,1H3,(H,22,23)(H,24,25)/t16-,17-,18+,19+/m1/s1.
What are the key properties of (1R,2R,3R,4R)-3-[(2-methoxy-5-phenylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1R,2R,3R,4R)-3-[(2-methoxy-5-phenylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 365.39 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,4R)-3-[(2-methoxy-5-phenylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 100817680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).