[2-(1-cyclopropylethylamino)-2-oxoethyl] 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate

C19H25FN2O5S — CID 55400201

IUPAC[2-(1-cyclopropylethylamino)-2-oxoethyl] 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate
SMILESCC(NC(=O)COC(=O)C1CCN(S(=O)(=O)c2ccccc2F)CC1)C1CC1
InChIInChI=1S/C19H25FN2O5S/c1-13(14-6-7-14)21-18(23)12-27-19(24)15-8-10-22(11-9-15)28(25,26)17-5-3-2-4-16(17)20/h2-5,13-15H,6-12H2,1H3,(H,21,23)
InChIKeyBQPQAYHBVYAAHI-UHFFFAOYSA-N
MW412.48 g/mol
LogP1.68
Rot. Bonds7

About [2-(1-cyclopropylethylamino)-2-oxoethyl] 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate

[2-(1-cyclopropylethylamino)-2-oxoethyl] 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate (PubChem CID 55400201) has the molecular formula C19H25FN2O5S and a molecular weight of 412.48 g/mol. Its IUPAC name is [2-(1-cyclopropylethylamino)-2-oxoethyl] 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name[2-(1-cyclopropylethylamino)-2-oxoethyl] 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate
PubChem CID55400201
Molecular FormulaC19H25FN2O5S
Molecular Weight412.48 g/mol
Exact Mass412.15
IUPAC Name[2-(1-cyclopropylethylamino)-2-oxoethyl] 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate
SMILESCC(NC(=O)COC(=O)C1CCN(S(=O)(=O)c2ccccc2F)CC1)C1CC1
InChIInChI=1S/C19H25FN2O5S/c1-13(14-6-7-14)21-18(23)12-27-19(24)15-8-10-22(11-9-15)28(25,26)17-5-3-2-4-16(17)20/h2-5,13-15H,6-12H2,1H3,(H,21,23)
InChIKeyBQPQAYHBVYAAHI-UHFFFAOYSA-N
XLogP1.68
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.48
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1-cyclopropylethyl)-4-(2-fluorophenyl)sulfonylpiperazine-1-carboxamide
CID 17449698
[1-(2-methylpropylamino)-1-oxopropan-2-yl] 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 55420117
pent-4-ynyl 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 86827180
[2-(tert-butylamino)-2-oxoethyl] 1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 46791174
(2-nitrophenyl)methyl 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 55319698
1-(2-fluorophenyl)sulfonyl-N-(3-methylbutyl)piperidine-4-carboxamide
CID 24640967
3-[[1-(2-fluorophenyl)sulfonylpiperidine-4-carbonyl]amino]-2-methylpropanoic acid
CID 119237158
N-ethyl-1-(2-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 40630207
(4-methylphenyl) 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 26097310
(2-amino-2-oxoethyl) 1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 2484237
[2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] 2,6-difluorobenzoate
CID 9203367
[2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 9291086

Frequently Asked Questions

What is the IUPAC name of [2-(1-cyclopropylethylamino)-2-oxoethyl] 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of [2-(1-cyclopropylethylamino)-2-oxoethyl] 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate (CID 55400201) is [2-(1-cyclopropylethylamino)-2-oxoethyl] 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for [2-(1-cyclopropylethylamino)-2-oxoethyl] 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for [2-(1-cyclopropylethylamino)-2-oxoethyl] 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate is CC(NC(=O)COC(=O)C1CCN(S(=O)(=O)c2ccccc2F)CC1)C1CC1.
What is the InChIKey of [2-(1-cyclopropylethylamino)-2-oxoethyl] 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate?
The InChIKey is BQPQAYHBVYAAHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN2O5S/c1-13(14-6-7-14)21-18(23)12-27-19(24)15-8-10-22(11-9-15)28(25,26)17-5-3-2-4-16(17)20/h2-5,13-15H,6-12H2,1H3,(H,21,23).
What are the key properties of [2-(1-cyclopropylethylamino)-2-oxoethyl] 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate?
[2-(1-cyclopropylethylamino)-2-oxoethyl] 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate has a molecular weight of 412.48 g/mol, XLogP of 1.68, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-cyclopropylethylamino)-2-oxoethyl] 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 55400201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).