(3R)-5-oxo-N-[(3S)-2-oxothiolan-3-yl]-1-propan-2-ylpyrrolidine-3-carboxamide

C12H18N2O3S — CID 9400945

IUPAC(3R)-5-oxo-N-[(3S)-2-oxothiolan-3-yl]-1-propan-2-ylpyrrolidine-3-carboxamide
SMILESCC(C)N1C[C@H](C(=O)N[C@H]2CCSC2=O)CC1=O
InChIInChI=1S/C12H18N2O3S/c1-7(2)14-6-8(5-10(14)15)11(16)13-9-3-4-18-12(9)17/h7-9H,3-6H2,1-2H3,(H,13,16)/t8-,9+/m1/s1
InChIKeyVGINXUBKVPXRAX-BDAKNGLRSA-N
MW270.35 g/mol
LogP0.39
Rot. Bonds3

About (3R)-5-oxo-N-[(3S)-2-oxothiolan-3-yl]-1-propan-2-ylpyrrolidine-3-carboxamide

(3R)-5-oxo-N-[(3S)-2-oxothiolan-3-yl]-1-propan-2-ylpyrrolidine-3-carboxamide (PubChem CID 9400945) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is (3R)-5-oxo-N-[(3S)-2-oxothiolan-3-yl]-1-propan-2-ylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-5-oxo-N-[(3S)-2-oxothiolan-3-yl]-1-propan-2-ylpyrrolidine-3-carboxamide
PubChem CID9400945
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Name(3R)-5-oxo-N-[(3S)-2-oxothiolan-3-yl]-1-propan-2-ylpyrrolidine-3-carboxamide
SMILESCC(C)N1C[C@H](C(=O)N[C@H]2CCSC2=O)CC1=O
InChIInChI=1S/C12H18N2O3S/c1-7(2)14-6-8(5-10(14)15)11(16)13-9-3-4-18-12(9)17/h7-9H,3-6H2,1-2H3,(H,13,16)/t8-,9+/m1/s1
InChIKeyVGINXUBKVPXRAX-BDAKNGLRSA-N
XLogP0.39
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-cyclopentyl-5-oxo-N-(2-oxothiolan-3-yl)pyrrolidine-3-carboxamide
CID 17081354
(3R)-1-cyclopentyl-5-oxo-N-[(3S)-2-oxothiolan-3-yl]pyrrolidine-3-carboxamide
CID 9364611
(3R)-1-cyclopentyl-5-oxo-N-[(3R)-2-oxothiolan-3-yl]pyrrolidine-3-carboxamide
CID 9364609
N-[(3S)-2-oxothiolan-3-yl]cyclopentanecarboxamide
CID 138638906
N-[(3R)-2-oxothiolan-3-yl]cyclohexanecarboxamide
CID 40569441
N-(2-adamantyl)-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
CID 78859348
5-oxo-N-(6-oxopiperidin-3-yl)-1-propan-2-ylpyrrolidine-3-carboxamide
CID 62896987
(3S)-1-[2-(4-fluorophenyl)ethyl]-5-oxo-N-[(3S)-2-oxothiolan-3-yl]pyrrolidine-3-carboxamide
CID 7438539
2-[(5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl)amino]propanoic acid
CID 43355333
2-[(5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl)amino]acetic acid
CID 43170550
1,3-bis(2-oxothiolan-3-yl)urea
CID 110189672
N,N-diethyl-4-[(5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl)amino]piperidine-1-carboxamide
CID 108560686

Frequently Asked Questions

What is the IUPAC name of (3R)-5-oxo-N-[(3S)-2-oxothiolan-3-yl]-1-propan-2-ylpyrrolidine-3-carboxamide?
The IUPAC name of (3R)-5-oxo-N-[(3S)-2-oxothiolan-3-yl]-1-propan-2-ylpyrrolidine-3-carboxamide (CID 9400945) is (3R)-5-oxo-N-[(3S)-2-oxothiolan-3-yl]-1-propan-2-ylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-5-oxo-N-[(3S)-2-oxothiolan-3-yl]-1-propan-2-ylpyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-5-oxo-N-[(3S)-2-oxothiolan-3-yl]-1-propan-2-ylpyrrolidine-3-carboxamide is CC(C)N1C[C@H](C(=O)N[C@H]2CCSC2=O)CC1=O.
What is the InChIKey of (3R)-5-oxo-N-[(3S)-2-oxothiolan-3-yl]-1-propan-2-ylpyrrolidine-3-carboxamide?
The InChIKey is VGINXUBKVPXRAX-BDAKNGLRSA-N. The full InChI is InChI=1S/C12H18N2O3S/c1-7(2)14-6-8(5-10(14)15)11(16)13-9-3-4-18-12(9)17/h7-9H,3-6H2,1-2H3,(H,13,16)/t8-,9+/m1/s1.
What are the key properties of (3R)-5-oxo-N-[(3S)-2-oxothiolan-3-yl]-1-propan-2-ylpyrrolidine-3-carboxamide?
(3R)-5-oxo-N-[(3S)-2-oxothiolan-3-yl]-1-propan-2-ylpyrrolidine-3-carboxamide has a molecular weight of 270.35 g/mol, XLogP of 0.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-oxo-N-[(3S)-2-oxothiolan-3-yl]-1-propan-2-ylpyrrolidine-3-carboxamide is sourced from PubChem (CID 9400945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).