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

C16H17NO4 — CID 52943121

IUPAC(1S,4R)-3-[(4-ethenylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESC=Cc1ccc(NC(=O)C2C(C(=O)O)[C@@H]3CC[C@H]2O3)cc1
InChIInChI=1S/C16H17NO4/c1-2-9-3-5-10(6-4-9)17-15(18)13-11-7-8-12(21-11)14(13)16(19)20/h2-6,11-14H,1,7-8H2,(H,17,18)(H,19,20)/t11-,12+,13?,14?/m1/s1
InChIKeyFWKXRLRFSYNHNT-KBHBFKLGSA-N
MW287.32 g/mol
LogP2.15
Rot. Bonds4

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

(1S,4R)-3-[(4-ethenylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 52943121) has the molecular formula C16H17NO4 and a molecular weight of 287.32 g/mol. Its IUPAC name is (1S,4R)-3-[(4-ethenylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,4R)-3-[(4-ethenylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID52943121
Molecular FormulaC16H17NO4
Molecular Weight287.32 g/mol
Exact Mass287.12
IUPAC Name(1S,4R)-3-[(4-ethenylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESC=Cc1ccc(NC(=O)C2C(C(=O)O)[C@@H]3CC[C@H]2O3)cc1
InChIInChI=1S/C16H17NO4/c1-2-9-3-5-10(6-4-9)17-15(18)13-11-7-8-12(21-11)14(13)16(19)20/h2-6,11-14H,1,7-8H2,(H,17,18)(H,19,20)/t11-,12+,13?,14?/m1/s1
InChIKeyFWKXRLRFSYNHNT-KBHBFKLGSA-N
XLogP2.15
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1S,2R,3R,4R)-3-[(4-fluorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 11871833
(1R,2S,3R,4R)-3-[(4-fluorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 124579476
(1R,2S,3S,4R)-3-[(4-iodophenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 124577960
(1R,2R,3R,4S)-3-[(4-fluorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 1223401
(1R,2S,3R,4R)-3-[(4-chlorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 99721968
(1S,2R,3S,4R)-3-[(4-carbamoylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 51706423
3-[[4-(trifluoromethyl)phenyl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 13140857
3-[(4-nitrophenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 13140869
(1R,2R,3S,4S)-3-[(3,4-difluorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 18557756
(1R,2R,3R,4S)-3-[(3,4-dimethylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 18557980
3-[[4-(difluoromethoxy)phenyl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 6465170
(1R,2R,3R,4S)-3-[[4-(methylsulfamoyl)phenyl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 27519240

Frequently Asked Questions

What is the IUPAC name of (1S,4R)-3-[(4-ethenylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1S,4R)-3-[(4-ethenylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (CID 52943121) is (1S,4R)-3-[(4-ethenylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1S,4R)-3-[(4-ethenylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1S,4R)-3-[(4-ethenylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is C=Cc1ccc(NC(=O)C2C(C(=O)O)[C@@H]3CC[C@H]2O3)cc1.
What is the InChIKey of (1S,4R)-3-[(4-ethenylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is FWKXRLRFSYNHNT-KBHBFKLGSA-N. The full InChI is InChI=1S/C16H17NO4/c1-2-9-3-5-10(6-4-9)17-15(18)13-11-7-8-12(21-11)14(13)16(19)20/h2-6,11-14H,1,7-8H2,(H,17,18)(H,19,20)/t11-,12+,13?,14?/m1/s1.
What are the key properties of (1S,4R)-3-[(4-ethenylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
(1S,4R)-3-[(4-ethenylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 287.32 g/mol, XLogP of 2.15, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-3-[(4-ethenylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 52943121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).