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

C16H17NO5 — CID 99726333

IUPAC(1R,2R,3R,4R)-3-[(2-methoxy-5-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCOc1ccc(C)cc1NC(=O)[C@@H]1[C@@H](C(=O)O)[C@H]2C=C[C@H]1O2
InChIInChI=1S/C16H17NO5/c1-8-3-4-10(21-2)9(7-8)17-15(18)13-11-5-6-12(22-11)14(13)16(19)20/h3-7,11-14H,1-2H3,(H,17,18)(H,19,20)/t11-,12-,13+,14+/m1/s1
InChIKeyFQOJPAYLDFVNPE-MQYQWHSLSA-N
MW303.31 g/mol
LogP1.60
Rot. Bonds4

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

(1R,2R,3R,4R)-3-[(2-methoxy-5-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 99726333) has the molecular formula C16H17NO5 and a molecular weight of 303.31 g/mol. Its IUPAC name is (1R,2R,3R,4R)-3-[(2-methoxy-5-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,3R,4R)-3-[(2-methoxy-5-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID99726333
Molecular FormulaC16H17NO5
Molecular Weight303.31 g/mol
Exact Mass303.11
IUPAC Name(1R,2R,3R,4R)-3-[(2-methoxy-5-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCOc1ccc(C)cc1NC(=O)[C@@H]1[C@@H](C(=O)O)[C@H]2C=C[C@H]1O2
InChIInChI=1S/C16H17NO5/c1-8-3-4-10(21-2)9(7-8)17-15(18)13-11-5-6-12(22-11)14(13)16(19)20/h3-7,11-14H,1-2H3,(H,17,18)(H,19,20)/t11-,12-,13+,14+/m1/s1
InChIKeyFQOJPAYLDFVNPE-MQYQWHSLSA-N
XLogP1.60
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(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-phenylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 100817680
(1S,2R,3S,4S)-3-[(2-methoxy-5-phenylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98275176
(1S,2R,3R,4S)-3-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98211385
(1R,2R,3R,4S)-3-[(2-methoxy-5-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate
CID 18557949
(1S,2R,3S,4R)-3-[(4-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 10707400
3-[(2-methoxy-5-methylphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 64836891
(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
ethane;(2-methoxy-5-methylphenyl)urea
CID 142042876
(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-hydroxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11869104

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,4R)-3-[(2-methoxy-5-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1R,2R,3R,4R)-3-[(2-methoxy-5-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 99726333) is (1R,2R,3R,4R)-3-[(2-methoxy-5-methylphenyl)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-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1R,2R,3R,4R)-3-[(2-methoxy-5-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is COc1ccc(C)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-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is FQOJPAYLDFVNPE-MQYQWHSLSA-N. The full InChI is InChI=1S/C16H17NO5/c1-8-3-4-10(21-2)9(7-8)17-15(18)13-11-5-6-12(22-11)14(13)16(19)20/h3-7,11-14H,1-2H3,(H,17,18)(H,19,20)/t11-,12-,13+,14+/m1/s1.
What are the key properties of (1R,2R,3R,4R)-3-[(2-methoxy-5-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1R,2R,3R,4R)-3-[(2-methoxy-5-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 303.31 g/mol, XLogP of 1.60, 4 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-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 99726333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).