N-[(1,1-dioxothiolan-3-yl)methyl]-3-propan-2-ylpyrrolidine-3-carboxamide

C13H24N2O3S — CID 106980232

IUPACN-[(1,1-dioxothiolan-3-yl)methyl]-3-propan-2-ylpyrrolidine-3-carboxamide
SMILESCC(C)C1(C(=O)NCC2CCS(=O)(=O)C2)CCNC1
InChIInChI=1S/C13H24N2O3S/c1-10(2)13(4-5-14-9-13)12(16)15-7-11-3-6-19(17,18)8-11/h10-11,14H,3-9H2,1-2H3,(H,15,16)
InChIKeyONKHTAJOOWHAQI-UHFFFAOYSA-N
MW288.41 g/mol
LogP0.17
Rot. Bonds4

About N-[(1,1-dioxothiolan-3-yl)methyl]-3-propan-2-ylpyrrolidine-3-carboxamide

N-[(1,1-dioxothiolan-3-yl)methyl]-3-propan-2-ylpyrrolidine-3-carboxamide (PubChem CID 106980232) has the molecular formula C13H24N2O3S and a molecular weight of 288.41 g/mol. Its IUPAC name is N-[(1,1-dioxothiolan-3-yl)methyl]-3-propan-2-ylpyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[(1,1-dioxothiolan-3-yl)methyl]-3-propan-2-ylpyrrolidine-3-carboxamide
PubChem CID106980232
Molecular FormulaC13H24N2O3S
Molecular Weight288.41 g/mol
Exact Mass288.15
IUPAC NameN-[(1,1-dioxothiolan-3-yl)methyl]-3-propan-2-ylpyrrolidine-3-carboxamide
SMILESCC(C)C1(C(=O)NCC2CCS(=O)(=O)C2)CCNC1
InChIInChI=1S/C13H24N2O3S/c1-10(2)13(4-5-14-9-13)12(16)15-7-11-3-6-19(17,18)8-11/h10-11,14H,3-9H2,1-2H3,(H,15,16)
InChIKeyONKHTAJOOWHAQI-UHFFFAOYSA-N
XLogP0.17
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.41
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1,1-dioxothiolan-3-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 63710059
N-[(1,1-dioxothiolan-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 81039314
N-[2-[2,2-difluoroethyl(methyl)amino]ethyl]-8,8-dioxo-8lambda6-thia-2-azaspiro[4.5]decane-4-carboxamide
CID 167856470
(3aR*,6aR*)-N-[2-(ethylsulfonyl)ethyl]-2-methylhexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide
CID 50950210
1,1-Dioxo-1lambda6-thia-7-azaspiro[4.4]nonane-4-carboxamide
CID 141418270
2-(1,1-dioxothiolan-3-yl)-N-[3-(methylamino)propyl]acetamide
CID 43649171
2-(1,1-dioxothiolan-3-yl)-N-[3-(ethylamino)propyl]acetamide
CID 43649175
N-[(1,1-dioxothiolan-3-yl)methyl]-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
CID 51077802
N-[(1,1-dioxothiolan-3-yl)methyl]-1-methyl-5-oxopyrrolidine-3-carboxamide
CID 53517736
1-(aminomethyl)-N-[(1,1-dioxothiolan-3-yl)methyl]cyclopentane-1-carboxamide
CID 55039576
2-(aminomethyl)-N-[(1,1-dioxothiolan-3-yl)methyl]-3-methylbutanamide
CID 55039623
2-carbamothioyl-N-[(1,1-dioxothiolan-3-yl)methyl]-2-ethylbutanamide
CID 55039766

Frequently Asked Questions

What is the IUPAC name of N-[(1,1-dioxothiolan-3-yl)methyl]-3-propan-2-ylpyrrolidine-3-carboxamide?
The IUPAC name of N-[(1,1-dioxothiolan-3-yl)methyl]-3-propan-2-ylpyrrolidine-3-carboxamide (CID 106980232) is N-[(1,1-dioxothiolan-3-yl)methyl]-3-propan-2-ylpyrrolidine-3-carboxamide.
What is the SMILES notation for N-[(1,1-dioxothiolan-3-yl)methyl]-3-propan-2-ylpyrrolidine-3-carboxamide?
The canonical SMILES for N-[(1,1-dioxothiolan-3-yl)methyl]-3-propan-2-ylpyrrolidine-3-carboxamide is CC(C)C1(C(=O)NCC2CCS(=O)(=O)C2)CCNC1.
What is the InChIKey of N-[(1,1-dioxothiolan-3-yl)methyl]-3-propan-2-ylpyrrolidine-3-carboxamide?
The InChIKey is ONKHTAJOOWHAQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3S/c1-10(2)13(4-5-14-9-13)12(16)15-7-11-3-6-19(17,18)8-11/h10-11,14H,3-9H2,1-2H3,(H,15,16).
What are the key properties of N-[(1,1-dioxothiolan-3-yl)methyl]-3-propan-2-ylpyrrolidine-3-carboxamide?
N-[(1,1-dioxothiolan-3-yl)methyl]-3-propan-2-ylpyrrolidine-3-carboxamide has a molecular weight of 288.41 g/mol, XLogP of 0.17, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,1-dioxothiolan-3-yl)methyl]-3-propan-2-ylpyrrolidine-3-carboxamide is sourced from PubChem (CID 106980232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).