(1R,2S,3R,4R)-3-(3,3-diphenylpropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate

C24H24NO3- — CID 18555130

IUPAC(1R,2S,3R,4R)-3-(3,3-diphenylpropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C([O-])[C@@H]1[C@H](C(=O)NCCC(c2ccccc2)c2ccccc2)[C@H]2C=C[C@H]1C2
InChIInChI=1S/C24H25NO3/c26-23(21-18-11-12-19(15-18)22(21)24(27)28)25-14-13-20(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-12,18-22H,13-15H2,(H,25,26)(H,27,28)/p-1/t18-,19-,21+,22-/m0/s1
InChIKeyYUQNJZJASIQUIZ-MPJJRAAHSA-M
MW374.46 g/mol
LogP2.51
Rot. Bonds7

About (1R,2S,3R,4R)-3-(3,3-diphenylpropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate

(1R,2S,3R,4R)-3-(3,3-diphenylpropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 18555130) has the molecular formula C24H24NO3- and a molecular weight of 374.46 g/mol. Its IUPAC name is (1R,2S,3R,4R)-3-(3,3-diphenylpropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name(1R,2S,3R,4R)-3-(3,3-diphenylpropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID18555130
Molecular FormulaC24H24NO3-
Molecular Weight374.46 g/mol
Exact Mass374.18
IUPAC Name(1R,2S,3R,4R)-3-(3,3-diphenylpropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C([O-])[C@@H]1[C@H](C(=O)NCCC(c2ccccc2)c2ccccc2)[C@H]2C=C[C@H]1C2
InChIInChI=1S/C24H25NO3/c26-23(21-18-11-12-19(15-18)22(21)24(27)28)25-14-13-20(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-12,18-22H,13-15H2,(H,25,26)(H,27,28)/p-1/t18-,19-,21+,22-/m0/s1
InChIKeyYUQNJZJASIQUIZ-MPJJRAAHSA-M
XLogP2.51
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S,3R,4S)-3-(3,3-diphenylpropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11903174
cis-(1R,2S)-2-(3,3-diphenylpropylcarbamoyl)cyclohexane-1-carboxylate
CID 7494273
(1S,2R,3R,4S)-3-(3,3-diphenylpropylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98290571
(1R,2S,3S,4S)-3-(phenylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 6589422
(1S,2S,3R,4R)-3-(2-pyridin-4-ylethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 50936509
(1R,2R,3R,4R)-3-(2-phenylethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124605098
(1S,2S,3S,4R)-3-(hexylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 2053692
3-(pyridin-4-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 3564825
(1R,2R,3R,4S)-2-N,3-N-bis(1-phenylethyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide
CID 101191099
(1R,2R,3R,4R)-3-phenylmethoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 18389504
(1R,2S,3S,4R)-3-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 18389048
(1S,2S,3S,4S)-3-(3,3-diphenylpropylcarbamoyl)-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
CID 7494707

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4R)-3-(3,3-diphenylpropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of (1R,2S,3R,4R)-3-(3,3-diphenylpropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 18555130) is (1R,2S,3R,4R)-3-(3,3-diphenylpropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for (1R,2S,3R,4R)-3-(3,3-diphenylpropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for (1R,2S,3R,4R)-3-(3,3-diphenylpropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate is O=C([O-])[C@@H]1[C@H](C(=O)NCCC(c2ccccc2)c2ccccc2)[C@H]2C=C[C@H]1C2.
What is the InChIKey of (1R,2S,3R,4R)-3-(3,3-diphenylpropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is YUQNJZJASIQUIZ-MPJJRAAHSA-M. The full InChI is InChI=1S/C24H25NO3/c26-23(21-18-11-12-19(15-18)22(21)24(27)28)25-14-13-20(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-12,18-22H,13-15H2,(H,25,26)(H,27,28)/p-1/t18-,19-,21+,22-/m0/s1.
What are the key properties of (1R,2S,3R,4R)-3-(3,3-diphenylpropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
(1R,2S,3R,4R)-3-(3,3-diphenylpropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 374.46 g/mol, XLogP of 2.51, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4R)-3-(3,3-diphenylpropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 18555130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).