(1R,2S,3R,4R)-3-[(4-methoxyphenyl)methylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

C16H19NO5 — CID 124578062

IUPAC(1R,2S,3R,4R)-3-[(4-methoxyphenyl)methylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCOc1ccc(CNC(=O)[C@@H]2[C@H](C(=O)O)[C@H]3CC[C@H]2O3)cc1
InChIInChI=1S/C16H19NO5/c1-21-10-4-2-9(3-5-10)8-17-15(18)13-11-6-7-12(22-11)14(13)16(19)20/h2-5,11-14H,6-8H2,1H3,(H,17,18)(H,19,20)/t11-,12-,13+,14-/m1/s1
InChIKeyDFIXDJRGFPYTRF-YIYPIFLZSA-N
MW305.33 g/mol
LogP1.19
Rot. Bonds5

About (1R,2S,3R,4R)-3-[(4-methoxyphenyl)methylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

(1R,2S,3R,4R)-3-[(4-methoxyphenyl)methylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 124578062) has the molecular formula C16H19NO5 and a molecular weight of 305.33 g/mol. Its IUPAC name is (1R,2S,3R,4R)-3-[(4-methoxyphenyl)methylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,3R,4R)-3-[(4-methoxyphenyl)methylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID124578062
Molecular FormulaC16H19NO5
Molecular Weight305.33 g/mol
Exact Mass305.13
IUPAC Name(1R,2S,3R,4R)-3-[(4-methoxyphenyl)methylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCOc1ccc(CNC(=O)[C@@H]2[C@H](C(=O)O)[C@H]3CC[C@H]2O3)cc1
InChIInChI=1S/C16H19NO5/c1-21-10-4-2-9(3-5-10)8-17-15(18)13-11-6-7-12(22-11)14(13)16(19)20/h2-5,11-14H,6-8H2,1H3,(H,17,18)(H,19,20)/t11-,12-,13+,14-/m1/s1
InChIKeyDFIXDJRGFPYTRF-YIYPIFLZSA-N
XLogP1.19
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1R,2S,3R,4R)-3-[(4-methoxyphenyl)methylcarbamoyl]-7-oxabicyclo[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

(1R,2R,3R,4S)-3-[(4-fluorophenyl)methylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 18555782
(1S,4R)-3-(pyridin-4-ylmethylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 70879765
(1R,2R,3S,4R)-3-(furan-2-ylmethylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 124724780
cis-(1S,2R)-N-[(4-methoxyphenyl)methyl]-2-methylcyclopropane-1-carboxamide
CID 7772441
2-[4-[(4-methoxyphenyl)methylcarbamoyl]piperidin-1-yl]-1,3-oxazole-4-carboxylic acid
CID 134698273
(2R,3R)-N-benzyl-3-(4-methoxyphenyl)oxirane-2-carboxamide
CID 135481416
(1S,4R)-3-(2-phenylethylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 52944503
N-[(4-methoxyphenyl)methyl]thiane-2-carboxamide
CID 110851628
N-[(4-methoxyphenyl)methyl]-1-methylpyrrolidine-2-carboxamide
CID 110851630
(1R,2R,3R,4R)-3-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 100700024
(1S,2R,3S,4S)-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 98368835
N-[(4-methoxyphenyl)methyl]oxane-3-carboxamide
CID 110851625

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4R)-3-[(4-methoxyphenyl)methylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1R,2S,3R,4R)-3-[(4-methoxyphenyl)methylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (CID 124578062) is (1R,2S,3R,4R)-3-[(4-methoxyphenyl)methylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1R,2S,3R,4R)-3-[(4-methoxyphenyl)methylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1R,2S,3R,4R)-3-[(4-methoxyphenyl)methylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is COc1ccc(CNC(=O)[C@@H]2[C@H](C(=O)O)[C@H]3CC[C@H]2O3)cc1.
What is the InChIKey of (1R,2S,3R,4R)-3-[(4-methoxyphenyl)methylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is DFIXDJRGFPYTRF-YIYPIFLZSA-N. The full InChI is InChI=1S/C16H19NO5/c1-21-10-4-2-9(3-5-10)8-17-15(18)13-11-6-7-12(22-11)14(13)16(19)20/h2-5,11-14H,6-8H2,1H3,(H,17,18)(H,19,20)/t11-,12-,13+,14-/m1/s1.
What are the key properties of (1R,2S,3R,4R)-3-[(4-methoxyphenyl)methylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
(1R,2S,3R,4R)-3-[(4-methoxyphenyl)methylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 305.33 g/mol, XLogP of 1.19, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4R)-3-[(4-methoxyphenyl)methylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 124578062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).