methyl (2S,4R)-1-[(2,6-difluorophenyl)methyl]-4-(thiophene-2-carbonylamino)pyrrolidine-2-carboxylate

C18H18F2N2O3S — CID 118756503

IUPACmethyl (2S,4R)-1-[(2,6-difluorophenyl)methyl]-4-(thiophene-2-carbonylamino)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](NC(=O)c2cccs2)CN1Cc1c(F)cccc1F
InChIInChI=1S/C18H18F2N2O3S/c1-25-18(24)15-8-11(21-17(23)16-6-3-7-26-16)9-22(15)10-12-13(19)4-2-5-14(12)20/h2-7,11,15H,8-10H2,1H3,(H,21,23)/t11-,15+/m1/s1
InChIKeyYOERXAJQVIQHIU-ABAIWWIYSA-N
MW380.42 g/mol
LogP2.57
Rot. Bonds5

About methyl (2S,4R)-1-[(2,6-difluorophenyl)methyl]-4-(thiophene-2-carbonylamino)pyrrolidine-2-carboxylate

methyl (2S,4R)-1-[(2,6-difluorophenyl)methyl]-4-(thiophene-2-carbonylamino)pyrrolidine-2-carboxylate (PubChem CID 118756503) has the molecular formula C18H18F2N2O3S and a molecular weight of 380.42 g/mol. Its IUPAC name is methyl (2S,4R)-1-[(2,6-difluorophenyl)methyl]-4-(thiophene-2-carbonylamino)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-1-[(2,6-difluorophenyl)methyl]-4-(thiophene-2-carbonylamino)pyrrolidine-2-carboxylate
PubChem CID118756503
Molecular FormulaC18H18F2N2O3S
Molecular Weight380.42 g/mol
Exact Mass380.10
IUPAC Namemethyl (2S,4R)-1-[(2,6-difluorophenyl)methyl]-4-(thiophene-2-carbonylamino)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](NC(=O)c2cccs2)CN1Cc1c(F)cccc1F
InChIInChI=1S/C18H18F2N2O3S/c1-25-18(24)15-8-11(21-17(23)16-6-3-7-26-16)9-22(15)10-12-13(19)4-2-5-14(12)20/h2-7,11,15H,8-10H2,1H3,(H,21,23)/t11-,15+/m1/s1
InChIKeyYOERXAJQVIQHIU-ABAIWWIYSA-N
XLogP2.57
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S,4R)-1-(3-phenylpropyl)-4-(thiophene-2-carbonylamino)pyrrolidine-2-carboxylate
CID 42419922
methyl (2S,4R)-1-[(2,6-difluorophenyl)methyl]-4-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]pyrrolidine-2-carboxylate
CID 26330538
methyl (2S,4R)-4-[(3-hydroxynaphthalene-2-carbonyl)amino]-1-(thiophen-2-ylmethyl)pyrrolidine-2-carboxylate
CID 42317466
methyl (2S,4R)-1-[(2-chloro-6-fluorophenyl)methyl]-4-[[3-(3,5-dimethylpyrazol-1-yl)benzoyl]amino]pyrrolidine-2-carboxylate
CID 42324027
methyl (2S,4R)-1-benzyl-4-[[4-(trifluoromethyl)benzoyl]amino]pyrrolidine-2-carboxylate
CID 118756224
methyl (2S,4R)-1-[(2-chlorophenyl)methyl]-4-(1,3-thiazole-5-carbonylamino)pyrrolidine-2-carboxylate
CID 118758398
methyl (2S,4R)-1-[(3-hydroxyphenyl)methyl]-4-[[4-(trifluoromethyl)benzoyl]amino]pyrrolidine-2-carboxylate
CID 42356613
N-[(1R,2R)-1'-[(2,6-difluorophenyl)methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]thiophene-2-carboxamide
CID 42379197
methyl (2S,4S)-4-hydroxy-1-(thiophen-2-ylmethyl)pyrrolidine-2-carboxylate
CID 103886932
methyl (2S,4R)-1-[(2-ethoxyphenyl)methyl]-4-[(4-fluorobenzoyl)amino]pyrrolidine-2-carboxylate
CID 42501369
N-[(3S)-1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]thiophene-2-carboxamide
CID 42094331
(2S,4S)-1-[2-[2-[(2S,4S)-2-carboxy-4-(thiophene-2-carbonylamino)pyrrolidin-1-yl]-2-oxoethoxy]acetyl]-4-[(1-methylpyrrole-2-carbonyl)amino]pyrrolidine-2-carboxylic acid
CID 11882367

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-1-[(2,6-difluorophenyl)methyl]-4-(thiophene-2-carbonylamino)pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-1-[(2,6-difluorophenyl)methyl]-4-(thiophene-2-carbonylamino)pyrrolidine-2-carboxylate (CID 118756503) is methyl (2S,4R)-1-[(2,6-difluorophenyl)methyl]-4-(thiophene-2-carbonylamino)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-1-[(2,6-difluorophenyl)methyl]-4-(thiophene-2-carbonylamino)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-1-[(2,6-difluorophenyl)methyl]-4-(thiophene-2-carbonylamino)pyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@@H](NC(=O)c2cccs2)CN1Cc1c(F)cccc1F.
What is the InChIKey of methyl (2S,4R)-1-[(2,6-difluorophenyl)methyl]-4-(thiophene-2-carbonylamino)pyrrolidine-2-carboxylate?
The InChIKey is YOERXAJQVIQHIU-ABAIWWIYSA-N. The full InChI is InChI=1S/C18H18F2N2O3S/c1-25-18(24)15-8-11(21-17(23)16-6-3-7-26-16)9-22(15)10-12-13(19)4-2-5-14(12)20/h2-7,11,15H,8-10H2,1H3,(H,21,23)/t11-,15+/m1/s1.
What are the key properties of methyl (2S,4R)-1-[(2,6-difluorophenyl)methyl]-4-(thiophene-2-carbonylamino)pyrrolidine-2-carboxylate?
methyl (2S,4R)-1-[(2,6-difluorophenyl)methyl]-4-(thiophene-2-carbonylamino)pyrrolidine-2-carboxylate has a molecular weight of 380.42 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-1-[(2,6-difluorophenyl)methyl]-4-(thiophene-2-carbonylamino)pyrrolidine-2-carboxylate is sourced from PubChem (CID 118756503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).