methyl (2S,4S,5R)-2-ethyl-5-(4-methoxyphenyl)-1-methyl-4-(2-methylprop-2-enylcarbamoyl)pyrrolidine-2-carboxylate

C21H30N2O4 — CID 26403947

IUPACmethyl (2S,4S,5R)-2-ethyl-5-(4-methoxyphenyl)-1-methyl-4-(2-methylprop-2-enylcarbamoyl)pyrrolidine-2-carboxylate
SMILESC=C(C)CNC(=O)[C@H]1C[C@@](CC)(C(=O)OC)N(C)[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C21H30N2O4/c1-7-21(20(25)27-6)12-17(19(24)22-13-14(2)3)18(23(21)4)15-8-10-16(26-5)11-9-15/h8-11,17-18H,2,7,12-13H2,1,3-6H3,(H,22,24)/t17-,18-,21-/m0/s1
InChIKeyJZUBBQOORSCKPY-WFXMLNOXSA-N
MW374.48 g/mol
LogP2.70
Rot. Bonds7

About methyl (2S,4S,5R)-2-ethyl-5-(4-methoxyphenyl)-1-methyl-4-(2-methylprop-2-enylcarbamoyl)pyrrolidine-2-carboxylate

methyl (2S,4S,5R)-2-ethyl-5-(4-methoxyphenyl)-1-methyl-4-(2-methylprop-2-enylcarbamoyl)pyrrolidine-2-carboxylate (PubChem CID 26403947) has the molecular formula C21H30N2O4 and a molecular weight of 374.48 g/mol. Its IUPAC name is methyl (2S,4S,5R)-2-ethyl-5-(4-methoxyphenyl)-1-methyl-4-(2-methylprop-2-enylcarbamoyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S,5R)-2-ethyl-5-(4-methoxyphenyl)-1-methyl-4-(2-methylprop-2-enylcarbamoyl)pyrrolidine-2-carboxylate
PubChem CID26403947
Molecular FormulaC21H30N2O4
Molecular Weight374.48 g/mol
Exact Mass374.22
IUPAC Namemethyl (2S,4S,5R)-2-ethyl-5-(4-methoxyphenyl)-1-methyl-4-(2-methylprop-2-enylcarbamoyl)pyrrolidine-2-carboxylate
SMILESC=C(C)CNC(=O)[C@H]1C[C@@](CC)(C(=O)OC)N(C)[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C21H30N2O4/c1-7-21(20(25)27-6)12-17(19(24)22-13-14(2)3)18(23(21)4)15-8-10-16(26-5)11-9-15/h8-11,17-18H,2,7,12-13H2,1,3-6H3,(H,22,24)/t17-,18-,21-/m0/s1
InChIKeyJZUBBQOORSCKPY-WFXMLNOXSA-N
XLogP2.70
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2S,4S,5R)-4-(2-acetamidoethylcarbamoyl)-2-ethyl-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid
CID 56747307
(2R,4R,5S)-4-(2-carboxypropan-2-ylcarbamoyl)-2-ethyl-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid
CID 133110647
(2S,3S,5R)-5-ethyl-2-(4-fluorophenyl)-5-methoxycarbonyl-1-methylpyrrolidine-3-carboxylic acid
CID 42544161
(2S,4S,5R)-2-ethyl-5-(4-methoxyphenyl)-1-methyl-4-(1H-1,2,4-triazol-5-ylmethylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 56747501
(2R,4R,5S)-2-ethyl-5-(4-methoxyphenyl)-1-methyl-4-[methyl(2-methylpropyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 133133286
1-butyl-N-ethyl-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 51180359
methyl (2S,4S,5R)-5-(4-chlorophenyl)-4-(2-hydroxyethylcarbamoyl)-1,2-dimethylpyrrolidine-2-carboxylate
CID 26394828
(2S,3S)-1-butyl-2-(4-methoxyphenyl)-5-oxo-N-prop-2-enylpyrrolidine-3-carboxamide
CID 30533551
(2R,4R,5S)-4-(cyclopropylcarbamoyl)-2-ethyl-5-(4-fluorophenyl)-1-methylpyrrolidine-2-carboxylic acid
CID 133122497
(2S,4S,5R)-4-(cyclopropylcarbamoyl)-2-ethyl-5-(4-fluorophenyl)-1-methylpyrrolidine-2-carboxylic acid
CID 56758591
(2S,4S,5R)-2-ethyl-5-(4-fluorophenyl)-4-(1H-imidazol-2-ylmethylcarbamoyl)-1-methylpyrrolidine-2-carboxylic acid
CID 56743546
(2S,3R)-1-butyl-2-(4-methoxyphenyl)-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 51982983

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S,5R)-2-ethyl-5-(4-methoxyphenyl)-1-methyl-4-(2-methylprop-2-enylcarbamoyl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4S,5R)-2-ethyl-5-(4-methoxyphenyl)-1-methyl-4-(2-methylprop-2-enylcarbamoyl)pyrrolidine-2-carboxylate (CID 26403947) is methyl (2S,4S,5R)-2-ethyl-5-(4-methoxyphenyl)-1-methyl-4-(2-methylprop-2-enylcarbamoyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4S,5R)-2-ethyl-5-(4-methoxyphenyl)-1-methyl-4-(2-methylprop-2-enylcarbamoyl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4S,5R)-2-ethyl-5-(4-methoxyphenyl)-1-methyl-4-(2-methylprop-2-enylcarbamoyl)pyrrolidine-2-carboxylate is C=C(C)CNC(=O)[C@H]1C[C@@](CC)(C(=O)OC)N(C)[C@H]1c1ccc(OC)cc1.
What is the InChIKey of methyl (2S,4S,5R)-2-ethyl-5-(4-methoxyphenyl)-1-methyl-4-(2-methylprop-2-enylcarbamoyl)pyrrolidine-2-carboxylate?
The InChIKey is JZUBBQOORSCKPY-WFXMLNOXSA-N. The full InChI is InChI=1S/C21H30N2O4/c1-7-21(20(25)27-6)12-17(19(24)22-13-14(2)3)18(23(21)4)15-8-10-16(26-5)11-9-15/h8-11,17-18H,2,7,12-13H2,1,3-6H3,(H,22,24)/t17-,18-,21-/m0/s1.
What are the key properties of methyl (2S,4S,5R)-2-ethyl-5-(4-methoxyphenyl)-1-methyl-4-(2-methylprop-2-enylcarbamoyl)pyrrolidine-2-carboxylate?
methyl (2S,4S,5R)-2-ethyl-5-(4-methoxyphenyl)-1-methyl-4-(2-methylprop-2-enylcarbamoyl)pyrrolidine-2-carboxylate has a molecular weight of 374.48 g/mol, XLogP of 2.70, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S,5R)-2-ethyl-5-(4-methoxyphenyl)-1-methyl-4-(2-methylprop-2-enylcarbamoyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 26403947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).