hydroxymethyl 3-thiophen-2-ylpyrrolidine-1-carboxylate

C10H13NO3S — CID 154081566

IUPAChydroxymethyl 3-thiophen-2-ylpyrrolidine-1-carboxylate
SMILESO=C(OCO)N1CCC(c2cccs2)C1
InChIInChI=1S/C10H13NO3S/c12-7-14-10(13)11-4-3-8(6-11)9-2-1-5-15-9/h1-2,5,8,12H,3-4,6-7H2
InChIKeyTVIXULPWGWDTHK-UHFFFAOYSA-N
MW227.28 g/mol
LogP1.62
Rot. Bonds2

About hydroxymethyl 3-thiophen-2-ylpyrrolidine-1-carboxylate

hydroxymethyl 3-thiophen-2-ylpyrrolidine-1-carboxylate (PubChem CID 154081566) has the molecular formula C10H13NO3S and a molecular weight of 227.28 g/mol. Its IUPAC name is hydroxymethyl 3-thiophen-2-ylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Namehydroxymethyl 3-thiophen-2-ylpyrrolidine-1-carboxylate
PubChem CID154081566
Molecular FormulaC10H13NO3S
Molecular Weight227.28 g/mol
Exact Mass227.06
IUPAC Namehydroxymethyl 3-thiophen-2-ylpyrrolidine-1-carboxylate
SMILESO=C(OCO)N1CCC(c2cccs2)C1
InChIInChI=1S/C10H13NO3S/c12-7-14-10(13)11-4-3-8(6-11)9-2-1-5-15-9/h1-2,5,8,12H,3-4,6-7H2
InChIKeyTVIXULPWGWDTHK-UHFFFAOYSA-N
XLogP1.62
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.28
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-amino-1-(4-thiophen-2-ylpiperidin-1-yl)ethanone
CID 82128116
2-chloro-1-(4-thiophen-2-ylpiperidin-1-yl)ethanone
CID 82130314
4-oxo-4-(4-thiophen-2-ylpiperidin-1-yl)butanoic acid
CID 82134002
N-(2-methoxyethyl)-4-thiophen-2-ylpiperidine-1-carboxamide
CID 71786930
ethyl 3-thiophen-2-ylpiperazine-1-carboxylate
CID 2771741
thiophen-3-yl-(4-thiophen-2-ylpiperidin-1-yl)methanone
CID 71786843
(2-methylphenyl)-(4-thiophen-2-ylpiperidin-1-yl)methanone
CID 71786844
(E)-3-(3,4-dimethoxyphenyl)-1-(3-thiophen-2-ylpyrrolidin-1-yl)prop-2-en-1-one
CID 131702985
3-(4-methoxyphenyl)-1-(4-thiophen-2-ylpiperidin-1-yl)propan-1-one
CID 90522107
ethyl (2R)-2-thiophen-2-ylpyrrolidine-1-carboxylate
CID 95358480
(E)-3-phenyl-1-(4-thiophen-2-ylpiperidin-1-yl)prop-2-en-1-one
CID 71786847
(4-thiophen-2-ylpiperidin-1-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 90522152

Frequently Asked Questions

What is the IUPAC name of hydroxymethyl 3-thiophen-2-ylpyrrolidine-1-carboxylate?
The IUPAC name of hydroxymethyl 3-thiophen-2-ylpyrrolidine-1-carboxylate (CID 154081566) is hydroxymethyl 3-thiophen-2-ylpyrrolidine-1-carboxylate.
What is the SMILES notation for hydroxymethyl 3-thiophen-2-ylpyrrolidine-1-carboxylate?
The canonical SMILES for hydroxymethyl 3-thiophen-2-ylpyrrolidine-1-carboxylate is O=C(OCO)N1CCC(c2cccs2)C1.
What is the InChIKey of hydroxymethyl 3-thiophen-2-ylpyrrolidine-1-carboxylate?
The InChIKey is TVIXULPWGWDTHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3S/c12-7-14-10(13)11-4-3-8(6-11)9-2-1-5-15-9/h1-2,5,8,12H,3-4,6-7H2.
What are the key properties of hydroxymethyl 3-thiophen-2-ylpyrrolidine-1-carboxylate?
hydroxymethyl 3-thiophen-2-ylpyrrolidine-1-carboxylate has a molecular weight of 227.28 g/mol, XLogP of 1.62, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxymethyl 3-thiophen-2-ylpyrrolidine-1-carboxylate is sourced from PubChem (CID 154081566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).