methyl (2S,4S,5R)-5-(3-chlorophenyl)-1-methyl-4-(2-methylpropylcarbamoyl)pyrrolidine-2-carboxylate

C18H25ClN2O3 — CID 26403722

IUPACmethyl (2S,4S,5R)-5-(3-chlorophenyl)-1-methyl-4-(2-methylpropylcarbamoyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](C(=O)NCC(C)C)[C@H](c2cccc(Cl)c2)N1C
InChIInChI=1S/C18H25ClN2O3/c1-11(2)10-20-17(22)14-9-15(18(23)24-4)21(3)16(14)12-6-5-7-13(19)8-12/h5-8,11,14-16H,9-10H2,1-4H3,(H,20,22)/t14-,15-,16-/m0/s1
InChIKeyIELFKJHHXVHTKD-JYJNAYRXSA-N
MW352.86 g/mol
LogP2.65
Rot. Bonds5

About methyl (2S,4S,5R)-5-(3-chlorophenyl)-1-methyl-4-(2-methylpropylcarbamoyl)pyrrolidine-2-carboxylate

methyl (2S,4S,5R)-5-(3-chlorophenyl)-1-methyl-4-(2-methylpropylcarbamoyl)pyrrolidine-2-carboxylate (PubChem CID 26403722) has the molecular formula C18H25ClN2O3 and a molecular weight of 352.86 g/mol. Its IUPAC name is methyl (2S,4S,5R)-5-(3-chlorophenyl)-1-methyl-4-(2-methylpropylcarbamoyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S,5R)-5-(3-chlorophenyl)-1-methyl-4-(2-methylpropylcarbamoyl)pyrrolidine-2-carboxylate
PubChem CID26403722
Molecular FormulaC18H25ClN2O3
Molecular Weight352.86 g/mol
Exact Mass352.16
IUPAC Namemethyl (2S,4S,5R)-5-(3-chlorophenyl)-1-methyl-4-(2-methylpropylcarbamoyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](C(=O)NCC(C)C)[C@H](c2cccc(Cl)c2)N1C
InChIInChI=1S/C18H25ClN2O3/c1-11(2)10-20-17(22)14-9-15(18(23)24-4)21(3)16(14)12-6-5-7-13(19)8-12/h5-8,11,14-16H,9-10H2,1-4H3,(H,20,22)/t14-,15-,16-/m0/s1
InChIKeyIELFKJHHXVHTKD-JYJNAYRXSA-N
XLogP2.65
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.86
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,4S,5R)-5-(3-chlorophenyl)-4-(2-methoxyethylcarbamoyl)-1-methylpyrrolidine-2-carboxylic acid
CID 56758143
1-N-(3-chlorophenyl)-2-N-(2-methylpropyl)cyclopropane-1,2-dicarboxamide
CID 109131518
2-(3-chlorophenyl)-N-[2-(methylamino)propyl]cyclopropane-1-carboxamide;hydrochloride
CID 120829453
trans-(1R,2R)-N-[2-(3-chlorophenyl)-2-methoxyethyl]-2-phenylcyclopropane-1-carboxamide
CID 172583738
methyl (2S,4S,5R)-5-(4-bromophenyl)-4-[(4-fluorophenyl)methylcarbamoyl]-1-methylpyrrolidine-2-carboxylate
CID 46211710
methyl 1-benzoyl-2-(3-chlorophenyl)-5-[(4-methoxyphenyl)methylcarbamoyl]pyrrolidine-3-carboxylate
CID 23731610
(3S,4R)-2-butyl-3-(3-chlorophenyl)-N-(2-methylpropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 93020371
4-[[[2-(3-chlorophenyl)-1-methyl-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid
CID 119165542
N-(2-amino-2-methylpropyl)-2-(3-chlorophenyl)-1-methyl-5-oxopyrrolidine-3-carboxamide
CID 119628158
3-[[2-(3-chlorophenyl)-1-methyl-5-oxopyrrolidine-3-carbonyl]amino]propanoic acid
CID 119177320
(3S,4S)-1-(3-chlorobenzoyl)-4-(2,3-dimethoxyphenyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 93152191
1-N-(2,6-dichlorophenyl)-2-N-(2-methylpropyl)cyclopropane-1,2-dicarboxamide
CID 109131584

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S,5R)-5-(3-chlorophenyl)-1-methyl-4-(2-methylpropylcarbamoyl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4S,5R)-5-(3-chlorophenyl)-1-methyl-4-(2-methylpropylcarbamoyl)pyrrolidine-2-carboxylate (CID 26403722) is methyl (2S,4S,5R)-5-(3-chlorophenyl)-1-methyl-4-(2-methylpropylcarbamoyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4S,5R)-5-(3-chlorophenyl)-1-methyl-4-(2-methylpropylcarbamoyl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4S,5R)-5-(3-chlorophenyl)-1-methyl-4-(2-methylpropylcarbamoyl)pyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@H](C(=O)NCC(C)C)[C@H](c2cccc(Cl)c2)N1C.
What is the InChIKey of methyl (2S,4S,5R)-5-(3-chlorophenyl)-1-methyl-4-(2-methylpropylcarbamoyl)pyrrolidine-2-carboxylate?
The InChIKey is IELFKJHHXVHTKD-JYJNAYRXSA-N. The full InChI is InChI=1S/C18H25ClN2O3/c1-11(2)10-20-17(22)14-9-15(18(23)24-4)21(3)16(14)12-6-5-7-13(19)8-12/h5-8,11,14-16H,9-10H2,1-4H3,(H,20,22)/t14-,15-,16-/m0/s1.
What are the key properties of methyl (2S,4S,5R)-5-(3-chlorophenyl)-1-methyl-4-(2-methylpropylcarbamoyl)pyrrolidine-2-carboxylate?
methyl (2S,4S,5R)-5-(3-chlorophenyl)-1-methyl-4-(2-methylpropylcarbamoyl)pyrrolidine-2-carboxylate has a molecular weight of 352.86 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S,5R)-5-(3-chlorophenyl)-1-methyl-4-(2-methylpropylcarbamoyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 26403722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).