methyl (2S,4S,5R)-5-(2-chlorophenyl)-4-[(2-methoxy-2-oxoethyl)-methylcarbamoyl]-1,2-dimethylpyrrolidine-2-carboxylate

C19H25ClN2O5 — CID 25294516

IUPACmethyl (2S,4S,5R)-5-(2-chlorophenyl)-4-[(2-methoxy-2-oxoethyl)-methylcarbamoyl]-1,2-dimethylpyrrolidine-2-carboxylate
SMILESCOC(=O)CN(C)C(=O)[C@H]1C[C@@](C)(C(=O)OC)N(C)[C@H]1c1ccccc1Cl
InChIInChI=1S/C19H25ClN2O5/c1-19(18(25)27-5)10-13(17(24)21(2)11-15(23)26-4)16(22(19)3)12-8-6-7-9-14(12)20/h6-9,13,16H,10-11H2,1-5H3/t13-,16-,19-/m0/s1
InChIKeyMMEKOAPJEKMALM-AXHNFQJDSA-N
MW396.87 g/mol
LogP1.90
Rot. Bonds5

About methyl (2S,4S,5R)-5-(2-chlorophenyl)-4-[(2-methoxy-2-oxoethyl)-methylcarbamoyl]-1,2-dimethylpyrrolidine-2-carboxylate

methyl (2S,4S,5R)-5-(2-chlorophenyl)-4-[(2-methoxy-2-oxoethyl)-methylcarbamoyl]-1,2-dimethylpyrrolidine-2-carboxylate (PubChem CID 25294516) has the molecular formula C19H25ClN2O5 and a molecular weight of 396.87 g/mol. Its IUPAC name is methyl (2S,4S,5R)-5-(2-chlorophenyl)-4-[(2-methoxy-2-oxoethyl)-methylcarbamoyl]-1,2-dimethylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S,5R)-5-(2-chlorophenyl)-4-[(2-methoxy-2-oxoethyl)-methylcarbamoyl]-1,2-dimethylpyrrolidine-2-carboxylate
PubChem CID25294516
Molecular FormulaC19H25ClN2O5
Molecular Weight396.87 g/mol
Exact Mass396.15
IUPAC Namemethyl (2S,4S,5R)-5-(2-chlorophenyl)-4-[(2-methoxy-2-oxoethyl)-methylcarbamoyl]-1,2-dimethylpyrrolidine-2-carboxylate
SMILESCOC(=O)CN(C)C(=O)[C@H]1C[C@@](C)(C(=O)OC)N(C)[C@H]1c1ccccc1Cl
InChIInChI=1S/C19H25ClN2O5/c1-19(18(25)27-5)10-13(17(24)21(2)11-15(23)26-4)16(22(19)3)12-8-6-7-9-14(12)20/h6-9,13,16H,10-11H2,1-5H3/t13-,16-,19-/m0/s1
InChIKeyMMEKOAPJEKMALM-AXHNFQJDSA-N
XLogP1.90
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.87
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (2R,4R,5S)-5-(2-chlorophenyl)-1,2-dimethyl-4-[methyl(1,2-oxazol-3-ylmethyl)carbamoyl]pyrrolidine-2-carboxylate
CID 133126001
methyl (2S,4S,5R)-5-(2-chlorophenyl)-4-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]-1,2-dimethylpyrrolidine-2-carboxylate
CID 42464034
methyl (2S,4S,5R)-1,2-dimethyl-5-(2-methylphenyl)-4-[(6-methyl-2-pyridinyl)methylcarbamoyl]pyrrolidine-2-carboxylate
CID 42459946
methyl 2-[2,3-dihydro-1H-indene-2-carbonyl(methyl)amino]acetate
CID 106703120
methyl (2S,4S,5R)-4-cyano-1,2-dimethyl-5-(2-methylphenyl)pyrrolidine-2-carboxylate
CID 44572276
methyl 2-[(2,6-dichlorobenzoyl)-methylamino]acetate
CID 43422763
methyl (2S,4S,5R)-5-(4-chlorophenyl)-4-(2-hydroxyethylcarbamoyl)-1,2-dimethylpyrrolidine-2-carboxylate
CID 26394828
trans-methyl (1S,2S)-1-(2-chlorophenyl)-2-(methylaminomethyl)cyclopropane-1-carboxylate
CID 71464945
(2R,3R)-2-(2-chlorophenyl)-1-(2-methoxyethyl)-N,N-dimethyl-5-oxopyrrolidine-3-carboxamide
CID 110087321
dimethyl (3S)-3-(2-chlorophenyl)-1',3'-dioxospiro[cyclopropane-2,2'-indene]-1,1-dicarboxylate
CID 56594577
methyl 4-(hydroxymethyl)-1,2-dimethyl-5-(4-methylphenyl)pyrrolidine-2-carboxylate
CID 18526282
cis-(1S,2R)-N-[2-(2-chloroanilino)-2-oxoethyl]-N,2-dimethylcyclopropane-1-carboxamide
CID 38635337

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S,5R)-5-(2-chlorophenyl)-4-[(2-methoxy-2-oxoethyl)-methylcarbamoyl]-1,2-dimethylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4S,5R)-5-(2-chlorophenyl)-4-[(2-methoxy-2-oxoethyl)-methylcarbamoyl]-1,2-dimethylpyrrolidine-2-carboxylate (CID 25294516) is methyl (2S,4S,5R)-5-(2-chlorophenyl)-4-[(2-methoxy-2-oxoethyl)-methylcarbamoyl]-1,2-dimethylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4S,5R)-5-(2-chlorophenyl)-4-[(2-methoxy-2-oxoethyl)-methylcarbamoyl]-1,2-dimethylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4S,5R)-5-(2-chlorophenyl)-4-[(2-methoxy-2-oxoethyl)-methylcarbamoyl]-1,2-dimethylpyrrolidine-2-carboxylate is COC(=O)CN(C)C(=O)[C@H]1C[C@@](C)(C(=O)OC)N(C)[C@H]1c1ccccc1Cl.
What is the InChIKey of methyl (2S,4S,5R)-5-(2-chlorophenyl)-4-[(2-methoxy-2-oxoethyl)-methylcarbamoyl]-1,2-dimethylpyrrolidine-2-carboxylate?
The InChIKey is MMEKOAPJEKMALM-AXHNFQJDSA-N. The full InChI is InChI=1S/C19H25ClN2O5/c1-19(18(25)27-5)10-13(17(24)21(2)11-15(23)26-4)16(22(19)3)12-8-6-7-9-14(12)20/h6-9,13,16H,10-11H2,1-5H3/t13-,16-,19-/m0/s1.
What are the key properties of methyl (2S,4S,5R)-5-(2-chlorophenyl)-4-[(2-methoxy-2-oxoethyl)-methylcarbamoyl]-1,2-dimethylpyrrolidine-2-carboxylate?
methyl (2S,4S,5R)-5-(2-chlorophenyl)-4-[(2-methoxy-2-oxoethyl)-methylcarbamoyl]-1,2-dimethylpyrrolidine-2-carboxylate has a molecular weight of 396.87 g/mol, XLogP of 1.90, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S,5R)-5-(2-chlorophenyl)-4-[(2-methoxy-2-oxoethyl)-methylcarbamoyl]-1,2-dimethylpyrrolidine-2-carboxylate is sourced from PubChem (CID 25294516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).