methyl (2S)-1-(thiophene-3-carbonyl)pyrrolidine-2-carboxylate

C11H13NO3S — CID 11402187

IUPACmethyl (2S)-1-(thiophene-3-carbonyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1C(=O)c1ccsc1
InChIInChI=1S/C11H13NO3S/c1-15-11(14)9-3-2-5-12(9)10(13)8-4-6-16-7-8/h4,6-7,9H,2-3,5H2,1H3/t9-/m0/s1
InChIKeyXHGBUPWJIFSWPN-VIFPVBQESA-N
MW239.30 g/mol
LogP1.53
Rot. Bonds2

About methyl (2S)-1-(thiophene-3-carbonyl)pyrrolidine-2-carboxylate

methyl (2S)-1-(thiophene-3-carbonyl)pyrrolidine-2-carboxylate (PubChem CID 11402187) has the molecular formula C11H13NO3S and a molecular weight of 239.30 g/mol. Its IUPAC name is methyl (2S)-1-(thiophene-3-carbonyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-(thiophene-3-carbonyl)pyrrolidine-2-carboxylate
PubChem CID11402187
Molecular FormulaC11H13NO3S
Molecular Weight239.30 g/mol
Exact Mass239.06
IUPAC Namemethyl (2S)-1-(thiophene-3-carbonyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1C(=O)c1ccsc1
InChIInChI=1S/C11H13NO3S/c1-15-11(14)9-3-2-5-12(9)10(13)8-4-6-16-7-8/h4,6-7,9H,2-3,5H2,1H3/t9-/m0/s1
InChIKeyXHGBUPWJIFSWPN-VIFPVBQESA-N
XLogP1.53
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-(thiophene-3-carbonyl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-(thiophene-3-carbonyl)pyrrolidine-2-carboxylate (CID 11402187) is methyl (2S)-1-(thiophene-3-carbonyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-(thiophene-3-carbonyl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-(thiophene-3-carbonyl)pyrrolidine-2-carboxylate is COC(=O)[C@@H]1CCCN1C(=O)c1ccsc1.
What is the InChIKey of methyl (2S)-1-(thiophene-3-carbonyl)pyrrolidine-2-carboxylate?
The InChIKey is XHGBUPWJIFSWPN-VIFPVBQESA-N. The full InChI is InChI=1S/C11H13NO3S/c1-15-11(14)9-3-2-5-12(9)10(13)8-4-6-16-7-8/h4,6-7,9H,2-3,5H2,1H3/t9-/m0/s1.
What are the key properties of methyl (2S)-1-(thiophene-3-carbonyl)pyrrolidine-2-carboxylate?
methyl (2S)-1-(thiophene-3-carbonyl)pyrrolidine-2-carboxylate has a molecular weight of 239.30 g/mol, XLogP of 1.53, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-(thiophene-3-carbonyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 11402187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).