(1S,2S,3S,4R)-3-[(3,5-dimethylphenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylate

C20H24NO3- — CID 11906999

IUPAC(1S,2S,3S,4R)-3-[(3,5-dimethylphenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)=C1[C@H]2CC[C@@H]1[C@H](C(=O)Nc1cc(C)cc(C)c1)[C@H]2C(=O)[O-]
InChIInChI=1S/C20H25NO3/c1-10(2)16-14-5-6-15(16)18(20(23)24)17(14)19(22)21-13-8-11(3)7-12(4)9-13/h7-9,14-15,17-18H,5-6H2,1-4H3,(H,21,22)(H,23,24)/p-1/t14-,15+,17-,18-/m0/s1
InChIKeyWLUUNDKHYAJMCU-MVJTYMMSSA-M
MW326.42 g/mol
LogP2.60
Rot. Bonds3

About (1S,2S,3S,4R)-3-[(3,5-dimethylphenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylate

(1S,2S,3S,4R)-3-[(3,5-dimethylphenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 11906999) has the molecular formula C20H24NO3- and a molecular weight of 326.42 g/mol. Its IUPAC name is (1S,2S,3S,4R)-3-[(3,5-dimethylphenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name(1S,2S,3S,4R)-3-[(3,5-dimethylphenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylate
PubChem CID11906999
Molecular FormulaC20H24NO3-
Molecular Weight326.42 g/mol
Exact Mass326.18
IUPAC Name(1S,2S,3S,4R)-3-[(3,5-dimethylphenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)=C1[C@H]2CC[C@@H]1[C@H](C(=O)Nc1cc(C)cc(C)c1)[C@H]2C(=O)[O-]
InChIInChI=1S/C20H25NO3/c1-10(2)16-14-5-6-15(16)18(20(23)24)17(14)19(22)21-13-8-11(3)7-12(4)9-13/h7-9,14-15,17-18H,5-6H2,1-4H3,(H,21,22)(H,23,24)/p-1/t14-,15+,17-,18-/m0/s1
InChIKeyWLUUNDKHYAJMCU-MVJTYMMSSA-M
XLogP2.60
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 52.60
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,2R,3R,4R)-3-[(3,5-dimethylphenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
CID 99721609
(1R,2R,3R,4S)-3-[(3,5-dimethylphenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
CID 874718
(1S,2S,3R,4S)-3-[(4-ethoxycarbonylphenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylate
CID 18390126
(1R,2S,3R,4S)-3-[(2,5-difluorophenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylate
CID 11903140
(1S,2R,3R,4R)-3-(phenylcarbamoyl)-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
CID 27485869
(1S,2R,3R,4S)-3-[(3-bromophenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
CID 100731419
(1R,2S,3S,4R)-3-[(3-ethoxycarbonyl-5-propylthiophen-2-yl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylate
CID 18555105
(1R,2S,4S,5R)-N-(3,5-dimethylphenyl)tricyclo[3.2.1.02,4]octane-3-carboxamide
CID 98189669
3-[[3-carbamoyl-5-methyl-4-(4-propan-2-ylphenyl)thiophen-2-yl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylate
CID 73135709
N-(3,5-dimethylphenyl)-2-hydroxycyclopentane-1-carboxamide
CID 110013635
(2R,5S)-5-[(3,5-dimethylphenyl)carbamoyl]oxolane-2-carboxylic acid
CID 102944368
(2S)-N-(3,5-dimethylphenyl)oxolane-2-carboxamide
CID 7923565

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,4R)-3-[(3,5-dimethylphenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of (1S,2S,3S,4R)-3-[(3,5-dimethylphenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylate (CID 11906999) is (1S,2S,3S,4R)-3-[(3,5-dimethylphenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for (1S,2S,3S,4R)-3-[(3,5-dimethylphenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for (1S,2S,3S,4R)-3-[(3,5-dimethylphenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylate is CC(C)=C1[C@H]2CC[C@@H]1[C@H](C(=O)Nc1cc(C)cc(C)c1)[C@H]2C(=O)[O-].
What is the InChIKey of (1S,2S,3S,4R)-3-[(3,5-dimethylphenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is WLUUNDKHYAJMCU-MVJTYMMSSA-M. The full InChI is InChI=1S/C20H25NO3/c1-10(2)16-14-5-6-15(16)18(20(23)24)17(14)19(22)21-13-8-11(3)7-12(4)9-13/h7-9,14-15,17-18H,5-6H2,1-4H3,(H,21,22)(H,23,24)/p-1/t14-,15+,17-,18-/m0/s1.
What are the key properties of (1S,2S,3S,4R)-3-[(3,5-dimethylphenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylate?
(1S,2S,3S,4R)-3-[(3,5-dimethylphenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 326.42 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,4R)-3-[(3,5-dimethylphenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 11906999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).