N-[(2,5-dichlorothiophen-3-yl)methyl]-3-(hydroxymethyl)-3,4-dimethylpyrrolidine-1-carboxamide

C13H18Cl2N2O2S — CID 136553109

IUPACN-[(2,5-dichlorothiophen-3-yl)methyl]-3-(hydroxymethyl)-3,4-dimethylpyrrolidine-1-carboxamide
SMILESCC1CN(C(=O)NCc2cc(Cl)sc2Cl)CC1(C)CO
InChIInChI=1S/C13H18Cl2N2O2S/c1-8-5-17(6-13(8,2)7-18)12(19)16-4-9-3-10(14)20-11(9)15/h3,8,18H,4-7H2,1-2H3,(H,16,19)
InChIKeyQMPPZBKNXYSIHF-UHFFFAOYSA-N
MW337.27 g/mol
LogP3.21
Rot. Bonds3

About N-[(2,5-dichlorothiophen-3-yl)methyl]-3-(hydroxymethyl)-3,4-dimethylpyrrolidine-1-carboxamide

N-[(2,5-dichlorothiophen-3-yl)methyl]-3-(hydroxymethyl)-3,4-dimethylpyrrolidine-1-carboxamide (PubChem CID 136553109) has the molecular formula C13H18Cl2N2O2S and a molecular weight of 337.27 g/mol. Its IUPAC name is N-[(2,5-dichlorothiophen-3-yl)methyl]-3-(hydroxymethyl)-3,4-dimethylpyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[(2,5-dichlorothiophen-3-yl)methyl]-3-(hydroxymethyl)-3,4-dimethylpyrrolidine-1-carboxamide
PubChem CID136553109
Molecular FormulaC13H18Cl2N2O2S
Molecular Weight337.27 g/mol
Exact Mass336.05
IUPAC NameN-[(2,5-dichlorothiophen-3-yl)methyl]-3-(hydroxymethyl)-3,4-dimethylpyrrolidine-1-carboxamide
SMILESCC1CN(C(=O)NCc2cc(Cl)sc2Cl)CC1(C)CO
InChIInChI=1S/C13H18Cl2N2O2S/c1-8-5-17(6-13(8,2)7-18)12(19)16-4-9-3-10(14)20-11(9)15/h3,8,18H,4-7H2,1-2H3,(H,16,19)
InChIKeyQMPPZBKNXYSIHF-UHFFFAOYSA-N
XLogP3.21
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.27
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2,5-dichlorothiophen-3-yl)methyl]-3-(hydroxymethyl)-3,4-dimethylpyrrolidine-1-carboxamide?
The IUPAC name of N-[(2,5-dichlorothiophen-3-yl)methyl]-3-(hydroxymethyl)-3,4-dimethylpyrrolidine-1-carboxamide (CID 136553109) is N-[(2,5-dichlorothiophen-3-yl)methyl]-3-(hydroxymethyl)-3,4-dimethylpyrrolidine-1-carboxamide.
What is the SMILES notation for N-[(2,5-dichlorothiophen-3-yl)methyl]-3-(hydroxymethyl)-3,4-dimethylpyrrolidine-1-carboxamide?
The canonical SMILES for N-[(2,5-dichlorothiophen-3-yl)methyl]-3-(hydroxymethyl)-3,4-dimethylpyrrolidine-1-carboxamide is CC1CN(C(=O)NCc2cc(Cl)sc2Cl)CC1(C)CO.
What is the InChIKey of N-[(2,5-dichlorothiophen-3-yl)methyl]-3-(hydroxymethyl)-3,4-dimethylpyrrolidine-1-carboxamide?
The InChIKey is QMPPZBKNXYSIHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Cl2N2O2S/c1-8-5-17(6-13(8,2)7-18)12(19)16-4-9-3-10(14)20-11(9)15/h3,8,18H,4-7H2,1-2H3,(H,16,19).
What are the key properties of N-[(2,5-dichlorothiophen-3-yl)methyl]-3-(hydroxymethyl)-3,4-dimethylpyrrolidine-1-carboxamide?
N-[(2,5-dichlorothiophen-3-yl)methyl]-3-(hydroxymethyl)-3,4-dimethylpyrrolidine-1-carboxamide has a molecular weight of 337.27 g/mol, XLogP of 3.21, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,5-dichlorothiophen-3-yl)methyl]-3-(hydroxymethyl)-3,4-dimethylpyrrolidine-1-carboxamide is sourced from PubChem (CID 136553109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).