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

C18H18F2NO3- — CID 11903140

IUPAC(1R,2S,3R,4S)-3-[(2,5-difluorophenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)=C1[C@H]2CC[C@@H]1[C@H](C(=O)[O-])[C@@H]2C(=O)Nc1cc(F)ccc1F
InChIInChI=1S/C18H19F2NO3/c1-8(2)14-10-4-5-11(14)16(18(23)24)15(10)17(22)21-13-7-9(19)3-6-12(13)20/h3,6-7,10-11,15-16H,4-5H2,1-2H3,(H,21,22)(H,23,24)/p-1/t10-,11+,15-,16+/m1/s1
InChIKeyKAEWQPOVWLJIJJ-CJTUPEFNSA-M
MW334.34 g/mol
LogP2.26
Rot. Bonds3

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

(1R,2S,3R,4S)-3-[(2,5-difluorophenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 11903140) has the molecular formula C18H18F2NO3- and a molecular weight of 334.34 g/mol. Its IUPAC name is (1R,2S,3R,4S)-3-[(2,5-difluorophenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name(1R,2S,3R,4S)-3-[(2,5-difluorophenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylate
PubChem CID11903140
Molecular FormulaC18H18F2NO3-
Molecular Weight334.34 g/mol
Exact Mass334.13
IUPAC Name(1R,2S,3R,4S)-3-[(2,5-difluorophenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)=C1[C@H]2CC[C@@H]1[C@H](C(=O)[O-])[C@@H]2C(=O)Nc1cc(F)ccc1F
InChIInChI=1S/C18H19F2NO3/c1-8(2)14-10-4-5-11(14)16(18(23)24)15(10)17(22)21-13-7-9(19)3-6-12(13)20/h3,6-7,10-11,15-16H,4-5H2,1-2H3,(H,21,22)(H,23,24)/p-1/t10-,11+,15-,16+/m1/s1
InChIKeyKAEWQPOVWLJIJJ-CJTUPEFNSA-M
XLogP2.26
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.34
LogP ≤ 52.26
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

(1S,2R,3R,4S)-3-[(2,5-difluorophenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
CID 100715746
(1S,2S,3S,4R)-3-[(3,5-dimethylphenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylate
CID 11906999
cis-(1S,2R)-N-(2,5-difluorophenyl)-2-methylcyclopropane-1-carboxamide
CID 841868
trans-(1R,2R)-2-[(2,5-difluorophenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 7100103
N-(2,5-difluorophenyl)-4-(hydroxymethyl)cyclohexane-1-carboxamide
CID 115151145
(1S,2R,3R,4R)-3-(phenylcarbamoyl)-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
CID 27485869
(3R)-N-(2,5-difluorophenyl)-1,1-dioxothiolane-3-carboxamide
CID 51534986
N-(2,5-difluorophenyl)-1-ethylsulfonylpiperidine-4-carboxamide
CID 28550703
N-(2,5-difluorophenyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide
CID 102890193
3-amino-N-(2,5-difluorophenyl)cyclohexane-1-carboxamide
CID 55146164
N-(2,5-difluorophenyl)-1-(4-nitrophenyl)piperidine-4-carboxamide
CID 17026707
1-(2,5-difluorophenyl)-3-prop-1-en-2-ylurea
CID 108910441

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4S)-3-[(2,5-difluorophenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of (1R,2S,3R,4S)-3-[(2,5-difluorophenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylate (CID 11903140) is (1R,2S,3R,4S)-3-[(2,5-difluorophenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for (1R,2S,3R,4S)-3-[(2,5-difluorophenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for (1R,2S,3R,4S)-3-[(2,5-difluorophenyl)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)[O-])[C@@H]2C(=O)Nc1cc(F)ccc1F.
What is the InChIKey of (1R,2S,3R,4S)-3-[(2,5-difluorophenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is KAEWQPOVWLJIJJ-CJTUPEFNSA-M. The full InChI is InChI=1S/C18H19F2NO3/c1-8(2)14-10-4-5-11(14)16(18(23)24)15(10)17(22)21-13-7-9(19)3-6-12(13)20/h3,6-7,10-11,15-16H,4-5H2,1-2H3,(H,21,22)(H,23,24)/p-1/t10-,11+,15-,16+/m1/s1.
What are the key properties of (1R,2S,3R,4S)-3-[(2,5-difluorophenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylate?
(1R,2S,3R,4S)-3-[(2,5-difluorophenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 334.34 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4S)-3-[(2,5-difluorophenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 11903140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).