(3S)-1-[(3R)-1,1-dioxothiolan-3-yl]-N-(3-methylbutyl)-5-oxopyrrolidine-3-carboxamide

C14H24N2O4S — CID 35439776

IUPAC(3S)-1-[(3R)-1,1-dioxothiolan-3-yl]-N-(3-methylbutyl)-5-oxopyrrolidine-3-carboxamide
SMILESCC(C)CCNC(=O)[C@H]1CC(=O)N([C@@H]2CCS(=O)(=O)C2)C1
InChIInChI=1S/C14H24N2O4S/c1-10(2)3-5-15-14(18)11-7-13(17)16(8-11)12-4-6-21(19,20)9-12/h10-12H,3-9H2,1-2H3,(H,15,18)/t11-,12+/m0/s1
InChIKeyYFWCGDGJNXHNPP-NWDGAFQWSA-N
MW316.42 g/mol
LogP0.18
Rot. Bonds5

About (3S)-1-[(3R)-1,1-dioxothiolan-3-yl]-N-(3-methylbutyl)-5-oxopyrrolidine-3-carboxamide

(3S)-1-[(3R)-1,1-dioxothiolan-3-yl]-N-(3-methylbutyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 35439776) has the molecular formula C14H24N2O4S and a molecular weight of 316.42 g/mol. Its IUPAC name is (3S)-1-[(3R)-1,1-dioxothiolan-3-yl]-N-(3-methylbutyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[(3R)-1,1-dioxothiolan-3-yl]-N-(3-methylbutyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID35439776
Molecular FormulaC14H24N2O4S
Molecular Weight316.42 g/mol
Exact Mass316.15
IUPAC Name(3S)-1-[(3R)-1,1-dioxothiolan-3-yl]-N-(3-methylbutyl)-5-oxopyrrolidine-3-carboxamide
SMILESCC(C)CCNC(=O)[C@H]1CC(=O)N([C@@H]2CCS(=O)(=O)C2)C1
InChIInChI=1S/C14H24N2O4S/c1-10(2)3-5-15-14(18)11-7-13(17)16(8-11)12-4-6-21(19,20)9-12/h10-12H,3-9H2,1-2H3,(H,15,18)/t11-,12+/m0/s1
InChIKeyYFWCGDGJNXHNPP-NWDGAFQWSA-N
XLogP0.18
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.42
LogP ≤ 50.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-1-[(3R)-1,1-dioxothiolan-3-yl]-5-oxo-N-(3-propan-2-yloxypropyl)pyrrolidine-3-carboxamide
CID 94177997
(3R)-N-(2-cyclopentylethyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-5-oxopyrrolidine-3-carboxamide
CID 94022696
N-[2-(4-chlorophenyl)ethyl]-1-(1,1-dioxothiolan-3-yl)-5-oxopyrrolidine-3-carboxamide
CID 113184770
(3R)-1-[(3S)-1,1-dioxothiolan-3-yl]-N-[3-(N-methylanilino)propyl]-5-oxopyrrolidine-3-carboxamide
CID 98681944
1-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 113184750
(3R)-N-[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-5-oxopyrrolidine-3-carboxamide
CID 124806697
1-(1,1-dioxothiolan-3-yl)-N-[(2-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 113184749
1-(1,1-dioxothiolan-3-yl)-5-oxo-N-[2-[4-(trifluoromethoxy)phenyl]ethyl]pyrrolidine-3-carboxamide
CID 47043800
1-cyclobutyl-N-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
CID 110687444
1-(1,1-dioxothiolan-3-yl)-N-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 113184801
(3R)-N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-5-oxopyrrolidine-3-carboxamide
CID 124824222
(3R)-1-[(3S)-1,1-dioxothiolan-3-yl]-N-[(1S)-1-(furan-2-yl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 124726607

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(3R)-1,1-dioxothiolan-3-yl]-N-(3-methylbutyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-[(3R)-1,1-dioxothiolan-3-yl]-N-(3-methylbutyl)-5-oxopyrrolidine-3-carboxamide (CID 35439776) is (3S)-1-[(3R)-1,1-dioxothiolan-3-yl]-N-(3-methylbutyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[(3R)-1,1-dioxothiolan-3-yl]-N-(3-methylbutyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-[(3R)-1,1-dioxothiolan-3-yl]-N-(3-methylbutyl)-5-oxopyrrolidine-3-carboxamide is CC(C)CCNC(=O)[C@H]1CC(=O)N([C@@H]2CCS(=O)(=O)C2)C1.
What is the InChIKey of (3S)-1-[(3R)-1,1-dioxothiolan-3-yl]-N-(3-methylbutyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is YFWCGDGJNXHNPP-NWDGAFQWSA-N. The full InChI is InChI=1S/C14H24N2O4S/c1-10(2)3-5-15-14(18)11-7-13(17)16(8-11)12-4-6-21(19,20)9-12/h10-12H,3-9H2,1-2H3,(H,15,18)/t11-,12+/m0/s1.
What are the key properties of (3S)-1-[(3R)-1,1-dioxothiolan-3-yl]-N-(3-methylbutyl)-5-oxopyrrolidine-3-carboxamide?
(3S)-1-[(3R)-1,1-dioxothiolan-3-yl]-N-(3-methylbutyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 316.42 g/mol, XLogP of 0.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(3R)-1,1-dioxothiolan-3-yl]-N-(3-methylbutyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 35439776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).