methyl (3S,4R)-4-thiophen-3-ylpyrrolidine-3-carboxylate

C10H13NO2S — CID 59666061

IUPACmethyl (3S,4R)-4-thiophen-3-ylpyrrolidine-3-carboxylate
SMILESCOC(=O)[C@@H]1CNC[C@H]1c1ccsc1
InChIInChI=1S/C10H13NO2S/c1-13-10(12)9-5-11-4-8(9)7-2-3-14-6-7/h2-3,6,8-9,11H,4-5H2,1H3/t8-,9+/m0/s1
InChIKeySKHDMTAEEVBFQP-DTWKUNHWSA-N
MW211.29 g/mol
LogP1.22
Rot. Bonds2

About methyl (3S,4R)-4-thiophen-3-ylpyrrolidine-3-carboxylate

methyl (3S,4R)-4-thiophen-3-ylpyrrolidine-3-carboxylate (PubChem CID 59666061) has the molecular formula C10H13NO2S and a molecular weight of 211.29 g/mol. Its IUPAC name is methyl (3S,4R)-4-thiophen-3-ylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4R)-4-thiophen-3-ylpyrrolidine-3-carboxylate
PubChem CID59666061
Molecular FormulaC10H13NO2S
Molecular Weight211.29 g/mol
Exact Mass211.07
IUPAC Namemethyl (3S,4R)-4-thiophen-3-ylpyrrolidine-3-carboxylate
SMILESCOC(=O)[C@@H]1CNC[C@H]1c1ccsc1
InChIInChI=1S/C10H13NO2S/c1-13-10(12)9-5-11-4-8(9)7-2-3-14-6-7/h2-3,6,8-9,11H,4-5H2,1H3/t8-,9+/m0/s1
InChIKeySKHDMTAEEVBFQP-DTWKUNHWSA-N
XLogP1.22
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.29
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-Amino-3-(thiophen-3-yl)butanoic acid
CID 15696517
(3R)-4-amino-3-thiophen-3-ylbutanoic acid
CID 15696518
Boc-(+/-)-trans-4-(3-thienyl)-pyrrolidine-3-carboxylic acid
CID 56971989
rac-methyl (3R,4S)-4-(thiophen-3-yl)pyrrolidine-3-carboxylate hydrochloride
CID 136584770
(3R,4R)-4-propyl-1-(2-thiophen-3-ylacetyl)pyrrolidine-3-carboxylic acid
CID 164626450
methyl (3S,4S)-4-thiophen-3-yl-3-(2,2,2-trifluoroacetyl)oxypyrrolidine-3-carboxylate
CID 69212472
Methyl 4-thiophen-3-yl-1-(2,2,2-trifluoroacetyl)oxypyrrolidine-3-carboxylate
CID 69212473
4-[4-(Trifluoromethyl)thiophen-3-yl]pyrrolidine-3-carboxylic acid
CID 165501909
(3S,4S)-4-thiophen-2-ylpyrrolidine-3-carboxylic acid
CID 2762207
rac-(3R,4S)-4-(thiophen-3-yl)pyrrolidine-3-carboxylic acid
CID 2762210
1-(2,2,2,-Trichloroethoxycarbonyl)-3-(RS)-carbomethoxy-4-(RS)-(3-thienyl)pyrrolidine
CID 18364920
4-Thiophen-3-ylpyrrolidine-3-carbaldehyde
CID 18423426

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4R)-4-thiophen-3-ylpyrrolidine-3-carboxylate?
The IUPAC name of methyl (3S,4R)-4-thiophen-3-ylpyrrolidine-3-carboxylate (CID 59666061) is methyl (3S,4R)-4-thiophen-3-ylpyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (3S,4R)-4-thiophen-3-ylpyrrolidine-3-carboxylate?
The canonical SMILES for methyl (3S,4R)-4-thiophen-3-ylpyrrolidine-3-carboxylate is COC(=O)[C@@H]1CNC[C@H]1c1ccsc1.
What is the InChIKey of methyl (3S,4R)-4-thiophen-3-ylpyrrolidine-3-carboxylate?
The InChIKey is SKHDMTAEEVBFQP-DTWKUNHWSA-N. The full InChI is InChI=1S/C10H13NO2S/c1-13-10(12)9-5-11-4-8(9)7-2-3-14-6-7/h2-3,6,8-9,11H,4-5H2,1H3/t8-,9+/m0/s1.
What are the key properties of methyl (3S,4R)-4-thiophen-3-ylpyrrolidine-3-carboxylate?
methyl (3S,4R)-4-thiophen-3-ylpyrrolidine-3-carboxylate has a molecular weight of 211.29 g/mol, XLogP of 1.22, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4R)-4-thiophen-3-ylpyrrolidine-3-carboxylate is sourced from PubChem (CID 59666061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).