methyl (2R,4R,5S)-2-methyl-5-phenyl-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate

C18H19NO3S — CID 137333566

IUPACmethyl (2R,4R,5S)-2-methyl-5-phenyl-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@]1(C)C[C@@H](C(=O)c2cccs2)[C@@H](c2ccccc2)N1
InChIInChI=1S/C18H19NO3S/c1-18(17(21)22-2)11-13(16(20)14-9-6-10-23-14)15(19-18)12-7-4-3-5-8-12/h3-10,13,15,19H,11H2,1-2H3/t13-,15-,18-/m1/s1
InChIKeyKUCSUPISWXBKDH-DDUZABMNSA-N
MW329.42 g/mol
LogP3.21
Rot. Bonds4

About methyl (2R,4R,5S)-2-methyl-5-phenyl-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate

methyl (2R,4R,5S)-2-methyl-5-phenyl-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate (PubChem CID 137333566) has the molecular formula C18H19NO3S and a molecular weight of 329.42 g/mol. Its IUPAC name is methyl (2R,4R,5S)-2-methyl-5-phenyl-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4R,5S)-2-methyl-5-phenyl-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
PubChem CID137333566
Molecular FormulaC18H19NO3S
Molecular Weight329.42 g/mol
Exact Mass329.11
IUPAC Namemethyl (2R,4R,5S)-2-methyl-5-phenyl-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@]1(C)C[C@@H](C(=O)c2cccs2)[C@@H](c2ccccc2)N1
InChIInChI=1S/C18H19NO3S/c1-18(17(21)22-2)11-13(16(20)14-9-6-10-23-14)15(19-18)12-7-4-3-5-8-12/h3-10,13,15,19H,11H2,1-2H3/t13-,15-,18-/m1/s1
InChIKeyKUCSUPISWXBKDH-DDUZABMNSA-N
XLogP3.21
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,4S,5R)-1-benzoyl-2-isobutyl-5-(2-thienyl)pyrrolidine-2,4-dicarboxylic acid
CID 5275430
N-(2,5-dioxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-3H-chromen-3-yl)benzamide
CID 51351573
N-(7,7-dimethyl-2,5-dioxo-4-thiophen-2-yl-3,4,6,8-tetrahydrochromen-3-yl)benzamide
CID 53325396
4-O-ethyl 2-O-methyl (2S,3S,4R,5R)-3-phenyl-5-thiophen-2-yl-4-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate
CID 134957511
methyl (2S,3S,4S,5R)-4-(4-chlorobenzoyl)-3-methyl-5-thiophen-2-yl-3-(trifluoromethyl)pyrrolidine-2-carboxylate
CID 134959644
methyl (2S,4S,5R)-5-(2-fluorophenyl)-1-methyl-4-[(5-methylthiophen-2-yl)methylcarbamoyl]pyrrolidine-2-carboxylate
CID 42308910
methyl (2S,3S,4S,5S)-4-acetyl-3-(benzenesulfonyl)-5-phenylpyrrolidine-2-carboxylate
CID 45101990
methyl (2S,4E)-2-benzyl-5-oxo-4-(thiophen-2-ylmethylidene)pyrrolidine-2-carboxylate
CID 134945022
dimethyl (2R,3S,4S,5R)-4-benzamido-5-phenyl-3-thiophen-2-ylpyrrolidine-2,4-dicarboxylate
CID 134947773
methyl (1S,3R,3aS,5R,6aR)-5-benzyl-3,5-dimethyl-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydrocyclopenta[c]pyrrole-3-carboxylate
CID 134954028
methyl (2S,4S,5R)-4-methyl-2-(2-methylpropyl)-5-thiophen-2-ylpyrrolidine-2-carboxylate
CID 134963861
methyl (1R,3S,3aR,6aS)-6-oxo-1-thiophen-2-yl-2,3,3a,4,5,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate
CID 134965061

Frequently Asked Questions

What is the IUPAC name of methyl (2R,4R,5S)-2-methyl-5-phenyl-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2R,4R,5S)-2-methyl-5-phenyl-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate (CID 137333566) is methyl (2R,4R,5S)-2-methyl-5-phenyl-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2R,4R,5S)-2-methyl-5-phenyl-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2R,4R,5S)-2-methyl-5-phenyl-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate is COC(=O)[C@@]1(C)C[C@@H](C(=O)c2cccs2)[C@@H](c2ccccc2)N1.
What is the InChIKey of methyl (2R,4R,5S)-2-methyl-5-phenyl-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate?
The InChIKey is KUCSUPISWXBKDH-DDUZABMNSA-N. The full InChI is InChI=1S/C18H19NO3S/c1-18(17(21)22-2)11-13(16(20)14-9-6-10-23-14)15(19-18)12-7-4-3-5-8-12/h3-10,13,15,19H,11H2,1-2H3/t13-,15-,18-/m1/s1.
What are the key properties of methyl (2R,4R,5S)-2-methyl-5-phenyl-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate?
methyl (2R,4R,5S)-2-methyl-5-phenyl-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate has a molecular weight of 329.42 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4R,5S)-2-methyl-5-phenyl-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 137333566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).