(1S,2R,3S,4R)-3-(dibenzylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C23H23NO3 — CID 99806225

IUPAC(1S,2R,3S,4R)-3-(dibenzylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)[C@H]1[C@@H](C(=O)N(Cc2ccccc2)Cc2ccccc2)[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C23H23NO3/c25-22(20-18-11-12-19(13-18)21(20)23(26)27)24(14-16-7-3-1-4-8-16)15-17-9-5-2-6-10-17/h1-12,18-21H,13-15H2,(H,26,27)/t18-,19+,20-,21+/m0/s1
InChIKeyJFXTXNKTSOWFAP-JSXRDJHFSA-N
MW361.44 g/mol
LogP3.74
Rot. Bonds6

About (1S,2R,3S,4R)-3-(dibenzylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

(1S,2R,3S,4R)-3-(dibenzylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 99806225) has the molecular formula C23H23NO3 and a molecular weight of 361.44 g/mol. Its IUPAC name is (1S,2R,3S,4R)-3-(dibenzylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,3S,4R)-3-(dibenzylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID99806225
Molecular FormulaC23H23NO3
Molecular Weight361.44 g/mol
Exact Mass361.17
IUPAC Name(1S,2R,3S,4R)-3-(dibenzylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)[C@H]1[C@@H](C(=O)N(Cc2ccccc2)Cc2ccccc2)[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C23H23NO3/c25-22(20-18-11-12-19(13-18)21(20)23(26)27)24(14-16-7-3-1-4-8-16)15-17-9-5-2-6-10-17/h1-12,18-21H,13-15H2,(H,26,27)/t18-,19+,20-,21+/m0/s1
InChIKeyJFXTXNKTSOWFAP-JSXRDJHFSA-N
XLogP3.74
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[benzyl-[2-hydroxy-2-(4-nitrophenyl)ethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 5142444
3-(dibenzylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 4162976
(1R,2S,3R,4R)-3-[bis(carboxymethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98618799
2,4-bis[benzyl-[(4-chlorophenyl)methyl]carbamoyl]cyclobutane-1,3-dicarboxylic acid
CID 19048208
(1R,2S,3R,4R)-3-(dimethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98151063
(1R,2R,3S,4R)-3-(dipropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124680955
(1R,2S,3S,4S)-3-phenylmethoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 800670
(1R,2S,3S,4S)-3-(dibutylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 51419039
(1R,2R,3R,4R)-3-(2-phenylethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124605098
(1R,2S,3R,4R)-3-(dipentylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98298333
(1S,2R,3R,4R)-3-[bis(2-methoxyethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 50904089
3-(dioctylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 58722608

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,4R)-3-(dibenzylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1S,2R,3S,4R)-3-(dibenzylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 99806225) is (1S,2R,3S,4R)-3-(dibenzylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1S,2R,3S,4R)-3-(dibenzylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1S,2R,3S,4R)-3-(dibenzylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is O=C(O)[C@H]1[C@@H](C(=O)N(Cc2ccccc2)Cc2ccccc2)[C@H]2C=C[C@@H]1C2.
What is the InChIKey of (1S,2R,3S,4R)-3-(dibenzylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is JFXTXNKTSOWFAP-JSXRDJHFSA-N. The full InChI is InChI=1S/C23H23NO3/c25-22(20-18-11-12-19(13-18)21(20)23(26)27)24(14-16-7-3-1-4-8-16)15-17-9-5-2-6-10-17/h1-12,18-21H,13-15H2,(H,26,27)/t18-,19+,20-,21+/m0/s1.
What are the key properties of (1S,2R,3S,4R)-3-(dibenzylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1S,2R,3S,4R)-3-(dibenzylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 361.44 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,4R)-3-(dibenzylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 99806225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).