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

C16H16N2O5 — CID 100724804

IUPAC(1R,2R,3R,4S)-3-[(3-acetamidophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCC(=O)Nc1cccc(NC(=O)[C@@H]2[C@@H](C(=O)O)[C@H]3C=C[C@@H]2O3)c1
InChIInChI=1S/C16H16N2O5/c1-8(19)17-9-3-2-4-10(7-9)18-15(20)13-11-5-6-12(23-11)14(13)16(21)22/h2-7,11-14H,1H3,(H,17,19)(H,18,20)(H,21,22)/t11-,12+,13-,14-/m0/s1
InChIKeyMWAMVUWNTSVDDU-CRWXNKLISA-N
MW316.31 g/mol
LogP1.24
Rot. Bonds4

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

(1R,2R,3R,4S)-3-[(3-acetamidophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 100724804) has the molecular formula C16H16N2O5 and a molecular weight of 316.31 g/mol. Its IUPAC name is (1R,2R,3R,4S)-3-[(3-acetamidophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,3R,4S)-3-[(3-acetamidophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID100724804
Molecular FormulaC16H16N2O5
Molecular Weight316.31 g/mol
Exact Mass316.11
IUPAC Name(1R,2R,3R,4S)-3-[(3-acetamidophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCC(=O)Nc1cccc(NC(=O)[C@@H]2[C@@H](C(=O)O)[C@H]3C=C[C@@H]2O3)c1
InChIInChI=1S/C16H16N2O5/c1-8(19)17-9-3-2-4-10(7-9)18-15(20)13-11-5-6-12(23-11)14(13)16(21)22/h2-7,11-14H,1H3,(H,17,19)(H,18,20)(H,21,22)/t11-,12+,13-,14-/m0/s1
InChIKeyMWAMVUWNTSVDDU-CRWXNKLISA-N
XLogP1.24
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 51.24
H-Bond Donors ≤ 53
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,4R)-3-[(3-acetamidophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 100724821
(1S,2R,3R,4R)-3-[(3-acetamidophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 40513258
(1S,2R,3R,4S)-3-[(3-acetylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98135507
(1R,2S,3R,4S)-3-(phenylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 25431583
(1R,2R,3S,4S)-3-(phenylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 6713618
3-[(3-fluorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 4047068
(1R,2R,3S,4R)-3-[(3-chlorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124721168
(1S,2R,3S,4R)-3-[(3-chlorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 51412176
(1R,2S,3R,4R)-3-[[3-(trifluoromethyl)phenyl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 99719670
(1R,2S,3S,4R)-3-[(4-anilinophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124722388
(1S,2R,3S,4R)-3-(naphthalen-2-ylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11917431
(1R,2R,3S,4S)-3-(naphthalen-2-ylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 18556832

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,4S)-3-[(3-acetamidophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1R,2R,3R,4S)-3-[(3-acetamidophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 100724804) is (1R,2R,3R,4S)-3-[(3-acetamidophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1R,2R,3R,4S)-3-[(3-acetamidophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1R,2R,3R,4S)-3-[(3-acetamidophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is CC(=O)Nc1cccc(NC(=O)[C@@H]2[C@@H](C(=O)O)[C@H]3C=C[C@@H]2O3)c1.
What is the InChIKey of (1R,2R,3R,4S)-3-[(3-acetamidophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is MWAMVUWNTSVDDU-CRWXNKLISA-N. The full InChI is InChI=1S/C16H16N2O5/c1-8(19)17-9-3-2-4-10(7-9)18-15(20)13-11-5-6-12(23-11)14(13)16(21)22/h2-7,11-14H,1H3,(H,17,19)(H,18,20)(H,21,22)/t11-,12+,13-,14-/m0/s1.
What are the key properties of (1R,2R,3R,4S)-3-[(3-acetamidophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1R,2R,3R,4S)-3-[(3-acetamidophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 316.31 g/mol, XLogP of 1.24, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,4S)-3-[(3-acetamidophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 100724804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).