[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate

C19H24ClNO5S — CID 8759060

IUPAC[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate
SMILESC[C@]1(NC(=O)COC(=O)C2(c3ccc(Cl)cc3)CCCC2)CCS(=O)(=O)C1
InChIInChI=1S/C19H24ClNO5S/c1-18(10-11-27(24,25)13-18)21-16(22)12-26-17(23)19(8-2-3-9-19)14-4-6-15(20)7-5-14/h4-7H,2-3,8-13H2,1H3,(H,21,22)/t18-/m0/s1
InChIKeyFWTIJGOKXWDTSM-SFHVURJKSA-N
MW413.92 g/mol
LogP2.39
Rot. Bonds5

About [2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate

[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate (PubChem CID 8759060) has the molecular formula C19H24ClNO5S and a molecular weight of 413.92 g/mol. Its IUPAC name is [2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Name[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate
PubChem CID8759060
Molecular FormulaC19H24ClNO5S
Molecular Weight413.92 g/mol
Exact Mass413.11
IUPAC Name[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate
SMILESC[C@]1(NC(=O)COC(=O)C2(c3ccc(Cl)cc3)CCCC2)CCS(=O)(=O)C1
InChIInChI=1S/C19H24ClNO5S/c1-18(10-11-27(24,25)13-18)21-16(22)12-26-17(23)19(8-2-3-9-19)14-4-6-15(20)7-5-14/h4-7H,2-3,8-13H2,1H3,(H,21,22)/t18-/m0/s1
InChIKeyFWTIJGOKXWDTSM-SFHVURJKSA-N
XLogP2.39
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.92
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate with MolForge

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Related Compounds

[2-(ethylamino)-2-oxoethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate
CID 2566919
[2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate
CID 8604101
[2-(methylcarbamoylamino)-2-oxoethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate
CID 2566951
[2-(2,6-diethylanilino)-2-oxoethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate
CID 2353652
[2-(4-chloroanilino)-2-oxoethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate
CID 2336023
[2-oxo-2-(pentan-2-ylamino)ethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate
CID 16528438
[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(5-chloro-2-methoxyphenyl)acetate
CID 8616439
[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-aminobenzoate
CID 7780940
[2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
CID 8752923
[2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] thiophene-2-carboxylate
CID 16524117
2-(4-chlorophenyl)sulfanyl-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide
CID 7816357
2-(3,5-dichlorophenoxy)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]acetamide
CID 7848446

Frequently Asked Questions

What is the IUPAC name of [2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate?
The IUPAC name of [2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate (CID 8759060) is [2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate.
What is the SMILES notation for [2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate?
The canonical SMILES for [2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate is C[C@]1(NC(=O)COC(=O)C2(c3ccc(Cl)cc3)CCCC2)CCS(=O)(=O)C1.
What is the InChIKey of [2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate?
The InChIKey is FWTIJGOKXWDTSM-SFHVURJKSA-N. The full InChI is InChI=1S/C19H24ClNO5S/c1-18(10-11-27(24,25)13-18)21-16(22)12-26-17(23)19(8-2-3-9-19)14-4-6-15(20)7-5-14/h4-7H,2-3,8-13H2,1H3,(H,21,22)/t18-/m0/s1.
What are the key properties of [2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate?
[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate has a molecular weight of 413.92 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate is sourced from PubChem (CID 8759060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).