1-(5-chlorothiophen-2-yl)-2-[3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one

C12H16ClNO2S — CID 112626431

IUPAC1-(5-chlorothiophen-2-yl)-2-[3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
SMILESCC(C(=O)c1ccc(Cl)s1)N1CCC(CO)C1
InChIInChI=1S/C12H16ClNO2S/c1-8(14-5-4-9(6-14)7-15)12(16)10-2-3-11(13)17-10/h2-3,8-9,15H,4-7H2,1H3
InChIKeyRTESBFJWEPRPBG-UHFFFAOYSA-N
MW273.78 g/mol
LogP2.29
Rot. Bonds4

About 1-(5-chlorothiophen-2-yl)-2-[3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one

1-(5-chlorothiophen-2-yl)-2-[3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one (PubChem CID 112626431) has the molecular formula C12H16ClNO2S and a molecular weight of 273.78 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)-2-[3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-(5-chlorothiophen-2-yl)-2-[3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
PubChem CID112626431
Molecular FormulaC12H16ClNO2S
Molecular Weight273.78 g/mol
Exact Mass273.06
IUPAC Name1-(5-chlorothiophen-2-yl)-2-[3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
SMILESCC(C(=O)c1ccc(Cl)s1)N1CCC(CO)C1
InChIInChI=1S/C12H16ClNO2S/c1-8(14-5-4-9(6-14)7-15)12(16)10-2-3-11(13)17-10/h2-3,8-9,15H,4-7H2,1H3
InChIKeyRTESBFJWEPRPBG-UHFFFAOYSA-N
XLogP2.29
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.78
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(5-chlorothiophen-2-yl)-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)propan-1-one
CID 63170226
1-(5-chlorothiophen-2-yl)-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]propan-1-one
CID 107223676
1-(5-chlorothiophen-2-yl)-2-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]propan-1-one
CID 81204637
N-[(4-chlorophenyl)methyl]-2-[3-(hydroxymethyl)pyrrolidin-1-yl]propanamide
CID 111543820
2-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-propan-2-ylpropanamide
CID 62370861
1-(5-chlorothiophen-2-yl)-2-[cyclopropylmethyl(propan-2-yl)amino]propan-1-one
CID 54999654
1-(5-chlorothiophen-2-yl)-2-(1,2,4-triazol-1-yl)propan-1-one
CID 43798150
1-(5-chlorothiophen-2-yl)-2-(2,5-dimethylmorpholin-4-yl)propan-1-one
CID 43796492
2-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-(thiophen-2-ylmethyl)propanamide
CID 111543644
N-benzhydryl-2-[3-(hydroxymethyl)pyrrolidin-1-yl]propanamide
CID 111543768
2-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-(2-methoxyphenyl)propanamide
CID 111543811
(1-propan-2-ylpyrrolidin-3-yl)methanol
CID 16641305

Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorothiophen-2-yl)-2-[3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 1-(5-chlorothiophen-2-yl)-2-[3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one (CID 112626431) is 1-(5-chlorothiophen-2-yl)-2-[3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 1-(5-chlorothiophen-2-yl)-2-[3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 1-(5-chlorothiophen-2-yl)-2-[3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one is CC(C(=O)c1ccc(Cl)s1)N1CCC(CO)C1.
What is the InChIKey of 1-(5-chlorothiophen-2-yl)-2-[3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is RTESBFJWEPRPBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO2S/c1-8(14-5-4-9(6-14)7-15)12(16)10-2-3-11(13)17-10/h2-3,8-9,15H,4-7H2,1H3.
What are the key properties of 1-(5-chlorothiophen-2-yl)-2-[3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one?
1-(5-chlorothiophen-2-yl)-2-[3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 273.78 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chlorothiophen-2-yl)-2-[3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 112626431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).