(3S)-1-[(3R)-1,1-dioxothiolan-3-yl]-5-oxo-N-(3-propan-2-yloxypropyl)pyrrolidine-3-carboxamide

C15H26N2O5S — CID 94177997

IUPAC(3S)-1-[(3R)-1,1-dioxothiolan-3-yl]-5-oxo-N-(3-propan-2-yloxypropyl)pyrrolidine-3-carboxamide
SMILESCC(C)OCCCNC(=O)[C@H]1CC(=O)N([C@@H]2CCS(=O)(=O)C2)C1
InChIInChI=1S/C15H26N2O5S/c1-11(2)22-6-3-5-16-15(19)12-8-14(18)17(9-12)13-4-7-23(20,21)10-13/h11-13H,3-10H2,1-2H3,(H,16,19)/t12-,13+/m0/s1
InChIKeyUYCLRTWPEXUKRV-QWHCGFSZSA-N
MW346.45 g/mol
LogP-0.05
Rot. Bonds7

About (3S)-1-[(3R)-1,1-dioxothiolan-3-yl]-5-oxo-N-(3-propan-2-yloxypropyl)pyrrolidine-3-carboxamide

(3S)-1-[(3R)-1,1-dioxothiolan-3-yl]-5-oxo-N-(3-propan-2-yloxypropyl)pyrrolidine-3-carboxamide (PubChem CID 94177997) has the molecular formula C15H26N2O5S and a molecular weight of 346.45 g/mol. Its IUPAC name is (3S)-1-[(3R)-1,1-dioxothiolan-3-yl]-5-oxo-N-(3-propan-2-yloxypropyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[(3R)-1,1-dioxothiolan-3-yl]-5-oxo-N-(3-propan-2-yloxypropyl)pyrrolidine-3-carboxamide
PubChem CID94177997
Molecular FormulaC15H26N2O5S
Molecular Weight346.45 g/mol
Exact Mass346.16
IUPAC Name(3S)-1-[(3R)-1,1-dioxothiolan-3-yl]-5-oxo-N-(3-propan-2-yloxypropyl)pyrrolidine-3-carboxamide
SMILESCC(C)OCCCNC(=O)[C@H]1CC(=O)N([C@@H]2CCS(=O)(=O)C2)C1
InChIInChI=1S/C15H26N2O5S/c1-11(2)22-6-3-5-16-15(19)12-8-14(18)17(9-12)13-4-7-23(20,21)10-13/h11-13H,3-10H2,1-2H3,(H,16,19)/t12-,13+/m0/s1
InChIKeyUYCLRTWPEXUKRV-QWHCGFSZSA-N
XLogP-0.05
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 5-0.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3S)-1-[(3R)-1,1-dioxothiolan-3-yl]-N-(3-methylbutyl)-5-oxopyrrolidine-3-carboxamide
CID 35439776
(3R)-N-(2-cyclopentylethyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-5-oxopyrrolidine-3-carboxamide
CID 94022696
(3S)-1-cyclopropyl-N-(3-methoxypropyl)-5-oxopyrrolidine-3-carboxamide
CID 94869872
(3R)-1-[(3S)-1,1-dioxothiolan-3-yl]-N-[3-(N-methylanilino)propyl]-5-oxopyrrolidine-3-carboxamide
CID 98681944
N-[2-(4-chlorophenyl)ethyl]-1-(1,1-dioxothiolan-3-yl)-5-oxopyrrolidine-3-carboxamide
CID 113184770
(3S)-N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-5-oxopyrrolidine-3-carboxamide
CID 51954017
1-(1,1-dioxothiolan-3-yl)-5-oxo-N-[2-[4-(trifluoromethoxy)phenyl]ethyl]pyrrolidine-3-carboxamide
CID 47043800
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
(3S)-N-butyl-1-cyclopentyl-5-oxopyrrolidine-3-carboxamide
CID 7030805
(3R)-1-(4-methoxyphenyl)-5-oxo-N-(3-propan-2-yloxypropyl)pyrrolidine-3-carboxamide
CID 2174553
(3R)-1-(4-ethylphenyl)-5-oxo-N-(3-propan-2-yloxypropyl)pyrrolidine-3-carboxamide
CID 9390100

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(3R)-1,1-dioxothiolan-3-yl]-5-oxo-N-(3-propan-2-yloxypropyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-[(3R)-1,1-dioxothiolan-3-yl]-5-oxo-N-(3-propan-2-yloxypropyl)pyrrolidine-3-carboxamide (CID 94177997) is (3S)-1-[(3R)-1,1-dioxothiolan-3-yl]-5-oxo-N-(3-propan-2-yloxypropyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[(3R)-1,1-dioxothiolan-3-yl]-5-oxo-N-(3-propan-2-yloxypropyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-[(3R)-1,1-dioxothiolan-3-yl]-5-oxo-N-(3-propan-2-yloxypropyl)pyrrolidine-3-carboxamide is CC(C)OCCCNC(=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]-5-oxo-N-(3-propan-2-yloxypropyl)pyrrolidine-3-carboxamide?
The InChIKey is UYCLRTWPEXUKRV-QWHCGFSZSA-N. The full InChI is InChI=1S/C15H26N2O5S/c1-11(2)22-6-3-5-16-15(19)12-8-14(18)17(9-12)13-4-7-23(20,21)10-13/h11-13H,3-10H2,1-2H3,(H,16,19)/t12-,13+/m0/s1.
What are the key properties of (3S)-1-[(3R)-1,1-dioxothiolan-3-yl]-5-oxo-N-(3-propan-2-yloxypropyl)pyrrolidine-3-carboxamide?
(3S)-1-[(3R)-1,1-dioxothiolan-3-yl]-5-oxo-N-(3-propan-2-yloxypropyl)pyrrolidine-3-carboxamide has a molecular weight of 346.45 g/mol, XLogP of -0.05, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(3R)-1,1-dioxothiolan-3-yl]-5-oxo-N-(3-propan-2-yloxypropyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 94177997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).