methyl (2S,4R)-1-[(2-chlorophenyl)methyl]-4-(1,3-thiazole-5-carbonylamino)pyrrolidine-2-carboxylate

C17H18ClN3O3S — CID 118758398

IUPACmethyl (2S,4R)-1-[(2-chlorophenyl)methyl]-4-(1,3-thiazole-5-carbonylamino)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](NC(=O)c2cncs2)CN1Cc1ccccc1Cl
InChIInChI=1S/C17H18ClN3O3S/c1-24-17(23)14-6-12(20-16(22)15-7-19-10-25-15)9-21(14)8-11-4-2-3-5-13(11)18/h2-5,7,10,12,14H,6,8-9H2,1H3,(H,20,22)/t12-,14+/m1/s1
InChIKeyNBPKYNLTRSPWBW-OCCSQVGLSA-N
MW379.87 g/mol
LogP2.34
Rot. Bonds5

About methyl (2S,4R)-1-[(2-chlorophenyl)methyl]-4-(1,3-thiazole-5-carbonylamino)pyrrolidine-2-carboxylate

methyl (2S,4R)-1-[(2-chlorophenyl)methyl]-4-(1,3-thiazole-5-carbonylamino)pyrrolidine-2-carboxylate (PubChem CID 118758398) has the molecular formula C17H18ClN3O3S and a molecular weight of 379.87 g/mol. Its IUPAC name is methyl (2S,4R)-1-[(2-chlorophenyl)methyl]-4-(1,3-thiazole-5-carbonylamino)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-1-[(2-chlorophenyl)methyl]-4-(1,3-thiazole-5-carbonylamino)pyrrolidine-2-carboxylate
PubChem CID118758398
Molecular FormulaC17H18ClN3O3S
Molecular Weight379.87 g/mol
Exact Mass379.08
IUPAC Namemethyl (2S,4R)-1-[(2-chlorophenyl)methyl]-4-(1,3-thiazole-5-carbonylamino)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](NC(=O)c2cncs2)CN1Cc1ccccc1Cl
InChIInChI=1S/C17H18ClN3O3S/c1-24-17(23)14-6-12(20-16(22)15-7-19-10-25-15)9-21(14)8-11-4-2-3-5-13(11)18/h2-5,7,10,12,14H,6,8-9H2,1H3,(H,20,22)/t12-,14+/m1/s1
InChIKeyNBPKYNLTRSPWBW-OCCSQVGLSA-N
XLogP2.34
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.87
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (2S,4R)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-(1,3-thiazole-5-carbonylamino)pyrrolidine-2-carboxylate
CID 118758897
methyl 1-[(2-chlorophenyl)methyl]-4-hydroxypyrrolidine-2-carboxylate
CID 112632963
methyl (2S,4R)-1-[(2,6-difluorophenyl)methyl]-4-(thiophene-2-carbonylamino)pyrrolidine-2-carboxylate
CID 118756503
methyl (2S,4R)-1-(3-phenylpropyl)-4-(thiophene-2-carbonylamino)pyrrolidine-2-carboxylate
CID 42419922
methyl (2S,4S)-1-[(2,4-dimethylphenyl)methyl]-4-(pyridine-2-carbonylamino)pyrrolidine-2-carboxylate
CID 26356840
methyl (2S,4R)-1-[(2-ethoxyphenyl)methyl]-4-[(4-fluorobenzoyl)amino]pyrrolidine-2-carboxylate
CID 42501369
methyl (2S,4R)-1-benzyl-4-[[4-(trifluoromethyl)benzoyl]amino]pyrrolidine-2-carboxylate
CID 118756224
methyl (2S,4R)-1-[(5-chloro-2-hydroxyphenyl)methyl]-4-[(2-phenylbenzoyl)amino]pyrrolidine-2-carboxylate
CID 26331398
methyl (2S,4R)-4-[(3-hydroxynaphthalene-2-carbonyl)amino]-1-(thiophen-2-ylmethyl)pyrrolidine-2-carboxylate
CID 42317466
(2S,4S)-4-[(1-benzylpiperidin-4-yl)amino]-1-[(2-chlorophenyl)methyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
CID 45243303
(2S,4S)-1-[(2-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-[(5-methylthiophen-2-yl)methylamino]pyrrolidine-2-carboxamide
CID 118755722
methyl (2S,4R)-4-[(2,4-dimethoxybenzoyl)amino]-1-(naphthalen-1-ylmethyl)pyrrolidine-2-carboxylate
CID 45198298

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-1-[(2-chlorophenyl)methyl]-4-(1,3-thiazole-5-carbonylamino)pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-1-[(2-chlorophenyl)methyl]-4-(1,3-thiazole-5-carbonylamino)pyrrolidine-2-carboxylate (CID 118758398) is methyl (2S,4R)-1-[(2-chlorophenyl)methyl]-4-(1,3-thiazole-5-carbonylamino)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-1-[(2-chlorophenyl)methyl]-4-(1,3-thiazole-5-carbonylamino)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-1-[(2-chlorophenyl)methyl]-4-(1,3-thiazole-5-carbonylamino)pyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@@H](NC(=O)c2cncs2)CN1Cc1ccccc1Cl.
What is the InChIKey of methyl (2S,4R)-1-[(2-chlorophenyl)methyl]-4-(1,3-thiazole-5-carbonylamino)pyrrolidine-2-carboxylate?
The InChIKey is NBPKYNLTRSPWBW-OCCSQVGLSA-N. The full InChI is InChI=1S/C17H18ClN3O3S/c1-24-17(23)14-6-12(20-16(22)15-7-19-10-25-15)9-21(14)8-11-4-2-3-5-13(11)18/h2-5,7,10,12,14H,6,8-9H2,1H3,(H,20,22)/t12-,14+/m1/s1.
What are the key properties of methyl (2S,4R)-1-[(2-chlorophenyl)methyl]-4-(1,3-thiazole-5-carbonylamino)pyrrolidine-2-carboxylate?
methyl (2S,4R)-1-[(2-chlorophenyl)methyl]-4-(1,3-thiazole-5-carbonylamino)pyrrolidine-2-carboxylate has a molecular weight of 379.87 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-1-[(2-chlorophenyl)methyl]-4-(1,3-thiazole-5-carbonylamino)pyrrolidine-2-carboxylate is sourced from PubChem (CID 118758398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).