cis-(1R,2S)-2-(2-fluorophenyl)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylcyclopropane-1-carboxamide

C21H20FNO3 — CID 95343398

IUPACcis-(1R,2S)-2-(2-fluorophenyl)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylcyclopropane-1-carboxamide
SMILESO=C(Nc1ccc2c(c1)OC1(CCCC1)O2)[C@@H]1C[C@@H]1c1ccccc1F
InChIInChI=1S/C21H20FNO3/c22-17-6-2-1-5-14(17)15-12-16(15)20(24)23-13-7-8-18-19(11-13)26-21(25-18)9-3-4-10-21/h1-2,5-8,11,15-16H,3-4,9-10,12H2,(H,23,24)/t15-,16-/m1/s1
InChIKeyOPTNWIMIBMPYOU-HZPDHXFCSA-N
MW353.39 g/mol
LogP4.61
Rot. Bonds3

About cis-(1R,2S)-2-(2-fluorophenyl)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylcyclopropane-1-carboxamide

cis-(1R,2S)-2-(2-fluorophenyl)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylcyclopropane-1-carboxamide (PubChem CID 95343398) has the molecular formula C21H20FNO3 and a molecular weight of 353.39 g/mol. Its IUPAC name is cis-(1R,2S)-2-(2-fluorophenyl)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylcyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,2S)-2-(2-fluorophenyl)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylcyclopropane-1-carboxamide
PubChem CID95343398
Molecular FormulaC21H20FNO3
Molecular Weight353.39 g/mol
Exact Mass353.14
IUPAC Namecis-(1R,2S)-2-(2-fluorophenyl)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylcyclopropane-1-carboxamide
SMILESO=C(Nc1ccc2c(c1)OC1(CCCC1)O2)[C@@H]1C[C@@H]1c1ccccc1F
InChIInChI=1S/C21H20FNO3/c22-17-6-2-1-5-14(17)15-12-16(15)20(24)23-13-7-8-18-19(11-13)26-21(25-18)9-3-4-10-21/h1-2,5-8,11,15-16H,3-4,9-10,12H2,(H,23,24)/t15-,16-/m1/s1
InChIKeyOPTNWIMIBMPYOU-HZPDHXFCSA-N
XLogP4.61
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.39
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

trans-(1R,2R)-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(2-fluorophenyl)cyclopropane-1-carboxamide
CID 97184259
trans-(1S,2S)-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(2-fluorophenyl)cyclopropane-1-carboxamide
CID 97184258
N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 17402268
2-iodo-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylbenzamide
CID 26757516
5-chloro-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-2,3-dihydro-1-benzofuran-2-carboxamide
CID 17404054
(2S)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-yloxolane-2-carboxamide
CID 29365241
2-(2-fluorophenyl)-N-[4-(furan-2-ylmethylcarbamoylamino)phenyl]cyclopropane-1-carboxamide
CID 134050621
N-(3-cyclopentyloxy-4-methoxyphenyl)-2-(2-fluorophenyl)cyclopropane-1-carboxamide
CID 55584408
N-[4-(ethylsulfonylamino)-3-methylphenyl]-2-(2-fluorophenyl)cyclopropane-1-carboxamide
CID 55948579
2-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide
CID 9391956
2-(3-fluorophenyl)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide
CID 42280231
3-fluoro-4-methyl-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylbenzamide
CID 26707616

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-(2-fluorophenyl)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylcyclopropane-1-carboxamide?
The IUPAC name of cis-(1R,2S)-2-(2-fluorophenyl)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylcyclopropane-1-carboxamide (CID 95343398) is cis-(1R,2S)-2-(2-fluorophenyl)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylcyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1R,2S)-2-(2-fluorophenyl)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylcyclopropane-1-carboxamide?
The canonical SMILES for cis-(1R,2S)-2-(2-fluorophenyl)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylcyclopropane-1-carboxamide is O=C(Nc1ccc2c(c1)OC1(CCCC1)O2)[C@@H]1C[C@@H]1c1ccccc1F.
What is the InChIKey of cis-(1R,2S)-2-(2-fluorophenyl)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylcyclopropane-1-carboxamide?
The InChIKey is OPTNWIMIBMPYOU-HZPDHXFCSA-N. The full InChI is InChI=1S/C21H20FNO3/c22-17-6-2-1-5-14(17)15-12-16(15)20(24)23-13-7-8-18-19(11-13)26-21(25-18)9-3-4-10-21/h1-2,5-8,11,15-16H,3-4,9-10,12H2,(H,23,24)/t15-,16-/m1/s1.
What are the key properties of cis-(1R,2S)-2-(2-fluorophenyl)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylcyclopropane-1-carboxamide?
cis-(1R,2S)-2-(2-fluorophenyl)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylcyclopropane-1-carboxamide has a molecular weight of 353.39 g/mol, XLogP of 4.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-(2-fluorophenyl)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylcyclopropane-1-carboxamide is sourced from PubChem (CID 95343398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).