methyl (2S,4S,5R)-5-(4-chlorophenyl)-1,2-dimethyl-4-(morpholine-4-carbonyl)pyrrolidine-2-carboxylate

C19H25ClN2O4 — CID 25450449

IUPACmethyl (2S,4S,5R)-5-(4-chlorophenyl)-1,2-dimethyl-4-(morpholine-4-carbonyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@]1(C)C[C@H](C(=O)N2CCOCC2)[C@H](c2ccc(Cl)cc2)N1C
InChIInChI=1S/C19H25ClN2O4/c1-19(18(24)25-3)12-15(17(23)22-8-10-26-11-9-22)16(21(19)2)13-4-6-14(20)7-5-13/h4-7,15-16H,8-12H2,1-3H3/t15-,16-,19-/m0/s1
InChIKeyRTZHBHZYBJYVTD-BXWFABGCSA-N
MW380.87 g/mol
LogP2.12
Rot. Bonds3

About methyl (2S,4S,5R)-5-(4-chlorophenyl)-1,2-dimethyl-4-(morpholine-4-carbonyl)pyrrolidine-2-carboxylate

methyl (2S,4S,5R)-5-(4-chlorophenyl)-1,2-dimethyl-4-(morpholine-4-carbonyl)pyrrolidine-2-carboxylate (PubChem CID 25450449) has the molecular formula C19H25ClN2O4 and a molecular weight of 380.87 g/mol. Its IUPAC name is methyl (2S,4S,5R)-5-(4-chlorophenyl)-1,2-dimethyl-4-(morpholine-4-carbonyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S,5R)-5-(4-chlorophenyl)-1,2-dimethyl-4-(morpholine-4-carbonyl)pyrrolidine-2-carboxylate
PubChem CID25450449
Molecular FormulaC19H25ClN2O4
Molecular Weight380.87 g/mol
Exact Mass380.15
IUPAC Namemethyl (2S,4S,5R)-5-(4-chlorophenyl)-1,2-dimethyl-4-(morpholine-4-carbonyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@]1(C)C[C@H](C(=O)N2CCOCC2)[C@H](c2ccc(Cl)cc2)N1C
InChIInChI=1S/C19H25ClN2O4/c1-19(18(24)25-3)12-15(17(23)22-8-10-26-11-9-22)16(21(19)2)13-4-6-14(20)7-5-13/h4-7,15-16H,8-12H2,1-3H3/t15-,16-,19-/m0/s1
InChIKeyRTZHBHZYBJYVTD-BXWFABGCSA-N
XLogP2.12
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.87
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (2S,4S,5R)-5-(4-chlorophenyl)-1,2-dimethyl-4-(morpholine-4-carbonyl)pyrrolidine-2-carboxylate with MolForge

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Related Compounds

methyl (2S)-1-[bis(4-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate
CID 10833482
(2S,4S,5R)-1,2-dimethyl-4-(oxan-4-ylmethylcarbamoyl)-5-phenylpyrrolidine-2-carboxylic acid
CID 56750702
(2S*,4S*,5R*)-5-(4-chlorophenyl)-1,2-dimethyl-4-[(4-methylpiperazin-1-yl)carbonyl]pyrrolidine-2-carboxylic acid
CID 56760051
4-O-ethyl 2-O-methyl (2R,3S,4R,5S)-1-benzoyl-5-(4-chlorophenyl)-3-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate
CID 139182122
4-O-ethyl 2-O-methyl (2R,3S,4S,5S)-1-benzoyl-5-(4-chlorophenyl)-3-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate
CID 139182124
methyl (2S*,4S*,5R*)-5-(2-chlorophenyl)-4-{[(2-hydroxy-1,1-dimethylethyl)amino]carbonyl}-1,2-dimethyl-2-pyrrolidinecarboxylate
CID 42464034
(2S*,4S*,5R*)-5-(2-chlorophenyl)-1,2-dimethyl-4-[(4-methyl-1,4-diazepan-1-yl)carbonyl]pyrrolidine-2-carboxylic acid
CID 56740099
(2S*,4S*,5R*)-5-(4-chlorophenyl)-4-({[2-(dimethylamino)ethyl]amino}carbonyl)-1,2-dimethylpyrrolidine-2-carboxylic acid
CID 56743499
(2S*,4S*,5R*)-4-{[(carboxymethyl)(methyl)amino]carbonyl}-5-(4-chlorophenyl)-1,2-dimethylpyrrolidine-2-carboxylic acid
CID 56756984
methyl (2S*,4S*,5R*)-5-(4-chlorophenyl)-1,2-dimethyl-4-{[(2,2,2-trifluoroethyl)amino]carbonyl}-2-pyrrolidinecarboxylate
CID 25305060
methyl (2S*,4S*,5R*)-5-(4-chlorophenyl)-4-[(cyclobutylamino)carbonyl]-1,2-dimethyl-2-pyrrolidinecarboxylate
CID 25376168
methyl (2S*,4S*,5R*)-5-(2-chlorophenyl)-4-{[(cyclopropylmethyl)amino]carbonyl}-1,2-dimethyl-2-pyrrolidinecarboxylate
CID 26327709

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S,5R)-5-(4-chlorophenyl)-1,2-dimethyl-4-(morpholine-4-carbonyl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4S,5R)-5-(4-chlorophenyl)-1,2-dimethyl-4-(morpholine-4-carbonyl)pyrrolidine-2-carboxylate (CID 25450449) is methyl (2S,4S,5R)-5-(4-chlorophenyl)-1,2-dimethyl-4-(morpholine-4-carbonyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4S,5R)-5-(4-chlorophenyl)-1,2-dimethyl-4-(morpholine-4-carbonyl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4S,5R)-5-(4-chlorophenyl)-1,2-dimethyl-4-(morpholine-4-carbonyl)pyrrolidine-2-carboxylate is COC(=O)[C@]1(C)C[C@H](C(=O)N2CCOCC2)[C@H](c2ccc(Cl)cc2)N1C.
What is the InChIKey of methyl (2S,4S,5R)-5-(4-chlorophenyl)-1,2-dimethyl-4-(morpholine-4-carbonyl)pyrrolidine-2-carboxylate?
The InChIKey is RTZHBHZYBJYVTD-BXWFABGCSA-N. The full InChI is InChI=1S/C19H25ClN2O4/c1-19(18(24)25-3)12-15(17(23)22-8-10-26-11-9-22)16(21(19)2)13-4-6-14(20)7-5-13/h4-7,15-16H,8-12H2,1-3H3/t15-,16-,19-/m0/s1.
What are the key properties of methyl (2S,4S,5R)-5-(4-chlorophenyl)-1,2-dimethyl-4-(morpholine-4-carbonyl)pyrrolidine-2-carboxylate?
methyl (2S,4S,5R)-5-(4-chlorophenyl)-1,2-dimethyl-4-(morpholine-4-carbonyl)pyrrolidine-2-carboxylate has a molecular weight of 380.87 g/mol, XLogP of 2.12, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S,5R)-5-(4-chlorophenyl)-1,2-dimethyl-4-(morpholine-4-carbonyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 25450449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).