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

C21H19NO4 — CID 51414867

IUPAC(1S,2R,3S,4R)-3-(benzhydrylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@H](C(=O)NC(c2ccccc2)c2ccccc2)[C@H]2C=C[C@@H]1O2
InChIInChI=1S/C21H19NO4/c23-20(17-15-11-12-16(26-15)18(17)21(24)25)22-19(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-12,15-19H,(H,22,23)(H,24,25)/t15-,16+,17-,18+/m1/s1
InChIKeyQDYGNXXHNLFGGH-XDNAFOTISA-N
MW349.39 g/mol
LogP2.55
Rot. Bonds5

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

(1S,2R,3S,4R)-3-(benzhydrylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 51414867) has the molecular formula C21H19NO4 and a molecular weight of 349.39 g/mol. Its IUPAC name is (1S,2R,3S,4R)-3-(benzhydrylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,3S,4R)-3-(benzhydrylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID51414867
Molecular FormulaC21H19NO4
Molecular Weight349.39 g/mol
Exact Mass349.13
IUPAC Name(1S,2R,3S,4R)-3-(benzhydrylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@H](C(=O)NC(c2ccccc2)c2ccccc2)[C@H]2C=C[C@@H]1O2
InChIInChI=1S/C21H19NO4/c23-20(17-15-11-12-16(26-15)18(17)21(24)25)22-19(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-12,15-19H,(H,22,23)(H,24,25)/t15-,16+,17-,18+/m1/s1
InChIKeyQDYGNXXHNLFGGH-XDNAFOTISA-N
XLogP2.55
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(benzhydrylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 17386444
(1S,2R,3R,4S)-3-(3,3-diphenylpropylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98290571
(1R,2R,3S,4S)-3-(phenylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 6713618
(1R,2S,3R,4S)-3-(phenylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 25431583
(1S,2R,3R,4R)-3-(benzhydrylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 785990
(1S,2R,3R,4R)-3-[(2-hydroxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11869104
(1S,2R,3R,4R)-3-(benzylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11869081
(1S,2R,3R,4R)-3-[(2-methylsulfanylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11895727
(1S,2R,3S,4R)-3-[(2-fluorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11902694
Disodium (endo,endo)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 156594023
(1R,2R,3R,4R)-3-(1,3-benzothiazol-2-ylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 100703796
3-[(4-phenyldiazenylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 4162110

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,4R)-3-(benzhydrylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1S,2R,3S,4R)-3-(benzhydrylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 51414867) is (1S,2R,3S,4R)-3-(benzhydrylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1S,2R,3S,4R)-3-(benzhydrylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1S,2R,3S,4R)-3-(benzhydrylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is O=C(O)[C@@H]1[C@H](C(=O)NC(c2ccccc2)c2ccccc2)[C@H]2C=C[C@@H]1O2.
What is the InChIKey of (1S,2R,3S,4R)-3-(benzhydrylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is QDYGNXXHNLFGGH-XDNAFOTISA-N. The full InChI is InChI=1S/C21H19NO4/c23-20(17-15-11-12-16(26-15)18(17)21(24)25)22-19(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-12,15-19H,(H,22,23)(H,24,25)/t15-,16+,17-,18+/m1/s1.
What are the key properties of (1S,2R,3S,4R)-3-(benzhydrylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1S,2R,3S,4R)-3-(benzhydrylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 349.39 g/mol, XLogP of 2.55, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,4R)-3-(benzhydrylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 51414867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).