methyl (3S)-5-oxo-1-(thiophen-2-ylmethyl)pyrrolidine-3-carboxylate

C11H13NO3S — CID 6932471

IUPACmethyl (3S)-5-oxo-1-(thiophen-2-ylmethyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@H]1CC(=O)N(Cc2cccs2)C1
InChIInChI=1S/C11H13NO3S/c1-15-11(14)8-5-10(13)12(6-8)7-9-3-2-4-16-9/h2-4,8H,5-7H2,1H3/t8-/m0/s1
InChIKeyQITDVVRSFUQQTM-QMMMGPOBSA-N
MW239.30 g/mol
LogP1.27
Rot. Bonds3

About methyl (3S)-5-oxo-1-(thiophen-2-ylmethyl)pyrrolidine-3-carboxylate

methyl (3S)-5-oxo-1-(thiophen-2-ylmethyl)pyrrolidine-3-carboxylate (PubChem CID 6932471) has the molecular formula C11H13NO3S and a molecular weight of 239.30 g/mol. Its IUPAC name is methyl (3S)-5-oxo-1-(thiophen-2-ylmethyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-5-oxo-1-(thiophen-2-ylmethyl)pyrrolidine-3-carboxylate
PubChem CID6932471
Molecular FormulaC11H13NO3S
Molecular Weight239.30 g/mol
Exact Mass239.06
IUPAC Namemethyl (3S)-5-oxo-1-(thiophen-2-ylmethyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@H]1CC(=O)N(Cc2cccs2)C1
InChIInChI=1S/C11H13NO3S/c1-15-11(14)8-5-10(13)12(6-8)7-9-3-2-4-16-9/h2-4,8H,5-7H2,1H3/t8-/m0/s1
InChIKeyQITDVVRSFUQQTM-QMMMGPOBSA-N
XLogP1.27
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N'-hydroxy-5-oxo-1-(thiophen-2-ylmethyl)pyrrolidine-3-carboximidamide
CID 138111652
methyl (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate
CID 42579834
1-benzyl-5-oxo-N-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide
CID 4782295
(3S)-1-benzyl-5-oxo-N-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide
CID 7830959
methyl 1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate
CID 42881896
[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] (3S)-1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 2125935
methyl (3S)-1-[(3-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate
CID 91664291
methyl 1-[(3-aminophenyl)methyl]-5-oxopyrrolidine-3-carboxylate
CID 168694329
methyl (3R)-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxylate
CID 42579837
methyl 1-[(4-methoxycarbonylphenyl)methyl]-5-oxopyrrolidine-3-carboxylate
CID 50873960
methyl (3S)-1-ethyl-5-oxopyrrolidine-3-carboxylate
CID 42579819
methyl 1-[(2,3-difluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate
CID 168694327

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-5-oxo-1-(thiophen-2-ylmethyl)pyrrolidine-3-carboxylate?
The IUPAC name of methyl (3S)-5-oxo-1-(thiophen-2-ylmethyl)pyrrolidine-3-carboxylate (CID 6932471) is methyl (3S)-5-oxo-1-(thiophen-2-ylmethyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (3S)-5-oxo-1-(thiophen-2-ylmethyl)pyrrolidine-3-carboxylate?
The canonical SMILES for methyl (3S)-5-oxo-1-(thiophen-2-ylmethyl)pyrrolidine-3-carboxylate is COC(=O)[C@H]1CC(=O)N(Cc2cccs2)C1.
What is the InChIKey of methyl (3S)-5-oxo-1-(thiophen-2-ylmethyl)pyrrolidine-3-carboxylate?
The InChIKey is QITDVVRSFUQQTM-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H13NO3S/c1-15-11(14)8-5-10(13)12(6-8)7-9-3-2-4-16-9/h2-4,8H,5-7H2,1H3/t8-/m0/s1.
What are the key properties of methyl (3S)-5-oxo-1-(thiophen-2-ylmethyl)pyrrolidine-3-carboxylate?
methyl (3S)-5-oxo-1-(thiophen-2-ylmethyl)pyrrolidine-3-carboxylate has a molecular weight of 239.30 g/mol, XLogP of 1.27, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-5-oxo-1-(thiophen-2-ylmethyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 6932471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).