methyl (2S,4R)-1-(3-phenylpropyl)-4-(thiophene-2-carbonylamino)pyrrolidine-2-carboxylate

C20H24N2O3S — CID 42419922

IUPACmethyl (2S,4R)-1-(3-phenylpropyl)-4-(thiophene-2-carbonylamino)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](NC(=O)c2cccs2)CN1CCCc1ccccc1
InChIInChI=1S/C20H24N2O3S/c1-25-20(24)17-13-16(21-19(23)18-10-6-12-26-18)14-22(17)11-5-9-15-7-3-2-4-8-15/h2-4,6-8,10,12,16-17H,5,9,11,13-14H2,1H3,(H,21,23)/t16-,17+/m1/s1
InChIKeyKFKMOUPAMLMBNA-SJORKVTESA-N
MW372.49 g/mol
LogP2.73
Rot. Bonds7

About methyl (2S,4R)-1-(3-phenylpropyl)-4-(thiophene-2-carbonylamino)pyrrolidine-2-carboxylate

methyl (2S,4R)-1-(3-phenylpropyl)-4-(thiophene-2-carbonylamino)pyrrolidine-2-carboxylate (PubChem CID 42419922) has the molecular formula C20H24N2O3S and a molecular weight of 372.49 g/mol. Its IUPAC name is methyl (2S,4R)-1-(3-phenylpropyl)-4-(thiophene-2-carbonylamino)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-1-(3-phenylpropyl)-4-(thiophene-2-carbonylamino)pyrrolidine-2-carboxylate
PubChem CID42419922
Molecular FormulaC20H24N2O3S
Molecular Weight372.49 g/mol
Exact Mass372.15
IUPAC Namemethyl (2S,4R)-1-(3-phenylpropyl)-4-(thiophene-2-carbonylamino)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](NC(=O)c2cccs2)CN1CCCc1ccccc1
InChIInChI=1S/C20H24N2O3S/c1-25-20(24)17-13-16(21-19(23)18-10-6-12-26-18)14-22(17)11-5-9-15-7-3-2-4-8-15/h2-4,6-8,10,12,16-17H,5,9,11,13-14H2,1H3,(H,21,23)/t16-,17+/m1/s1
InChIKeyKFKMOUPAMLMBNA-SJORKVTESA-N
XLogP2.73
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S,4R)-1-[(2,6-difluorophenyl)methyl]-4-(thiophene-2-carbonylamino)pyrrolidine-2-carboxylate
CID 118756503
methyl (2S,4R)-4-[(2-cyclopropylquinoline-4-carbonyl)amino]-1-(3-phenylpropyl)pyrrolidine-2-carboxylate
CID 42436994
methyl (2S,4R)-1-benzyl-4-[[4-(trifluoromethyl)benzoyl]amino]pyrrolidine-2-carboxylate
CID 118756224
(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
methyl (2S,4R)-4-[(3-hydroxynaphthalene-2-carbonyl)amino]-1-(thiophen-2-ylmethyl)pyrrolidine-2-carboxylate
CID 42317466
methyl 2-(2-phenylethyl)-3-(thiophene-2-carbonyl)-1,3-thiazolidine-4-carboxylate
CID 42727810
(2S,4S)-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-1-(3-phenylpropyl)pyrrolidine-2-carboxylic acid
CID 139822212
N-[(3S,7S,8aS)-1,4-dioxo-3-(phenylmethoxymethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]thiophene-2-carboxamide
CID 56857465
methyl (2S,4R)-1-[(2-chlorophenyl)methyl]-4-(1,3-thiazole-5-carbonylamino)pyrrolidine-2-carboxylate
CID 118758398
methyl 1-(4-phenylbutyl)piperidine-2-carboxylate
CID 114334490
methyl 1-(2-phenylethyl)azetidine-2-carboxylate
CID 4196688
1-[2-[2-[2-carboxy-4-(thiophen-2-ylsulfonylamino)pyrrolidin-1-yl]-2-oxoethyl]sulfanylacetyl]-4-(thiophene-2-carbonylamino)pyrrolidine-2-carboxylic acid
CID 3667019

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-1-(3-phenylpropyl)-4-(thiophene-2-carbonylamino)pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-1-(3-phenylpropyl)-4-(thiophene-2-carbonylamino)pyrrolidine-2-carboxylate (CID 42419922) is methyl (2S,4R)-1-(3-phenylpropyl)-4-(thiophene-2-carbonylamino)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-1-(3-phenylpropyl)-4-(thiophene-2-carbonylamino)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-1-(3-phenylpropyl)-4-(thiophene-2-carbonylamino)pyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@@H](NC(=O)c2cccs2)CN1CCCc1ccccc1.
What is the InChIKey of methyl (2S,4R)-1-(3-phenylpropyl)-4-(thiophene-2-carbonylamino)pyrrolidine-2-carboxylate?
The InChIKey is KFKMOUPAMLMBNA-SJORKVTESA-N. The full InChI is InChI=1S/C20H24N2O3S/c1-25-20(24)17-13-16(21-19(23)18-10-6-12-26-18)14-22(17)11-5-9-15-7-3-2-4-8-15/h2-4,6-8,10,12,16-17H,5,9,11,13-14H2,1H3,(H,21,23)/t16-,17+/m1/s1.
What are the key properties of methyl (2S,4R)-1-(3-phenylpropyl)-4-(thiophene-2-carbonylamino)pyrrolidine-2-carboxylate?
methyl (2S,4R)-1-(3-phenylpropyl)-4-(thiophene-2-carbonylamino)pyrrolidine-2-carboxylate has a molecular weight of 372.49 g/mol, XLogP of 2.73, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-1-(3-phenylpropyl)-4-(thiophene-2-carbonylamino)pyrrolidine-2-carboxylate is sourced from PubChem (CID 42419922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).