methyl (2S,4S,5R)-5-(4-chlorophenyl)-4-(cyclobutylcarbamoyl)-1,2-dimethylpyrrolidine-2-carboxylate

C19H25ClN2O3 — CID 25376168

IUPACmethyl (2S,4S,5R)-5-(4-chlorophenyl)-4-(cyclobutylcarbamoyl)-1,2-dimethylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@]1(C)C[C@H](C(=O)NC2CCC2)[C@H](c2ccc(Cl)cc2)N1C
InChIInChI=1S/C19H25ClN2O3/c1-19(18(24)25-3)11-15(17(23)21-14-5-4-6-14)16(22(19)2)12-7-9-13(20)10-8-12/h7-10,14-16H,4-6,11H2,1-3H3,(H,21,23)/t15-,16-,19-/m0/s1
InChIKeyIOGVQNPGRKDUKN-BXWFABGCSA-N
MW364.87 g/mol
LogP2.93
Rot. Bonds4

About methyl (2S,4S,5R)-5-(4-chlorophenyl)-4-(cyclobutylcarbamoyl)-1,2-dimethylpyrrolidine-2-carboxylate

methyl (2S,4S,5R)-5-(4-chlorophenyl)-4-(cyclobutylcarbamoyl)-1,2-dimethylpyrrolidine-2-carboxylate (PubChem CID 25376168) has the molecular formula C19H25ClN2O3 and a molecular weight of 364.87 g/mol. Its IUPAC name is methyl (2S,4S,5R)-5-(4-chlorophenyl)-4-(cyclobutylcarbamoyl)-1,2-dimethylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S,5R)-5-(4-chlorophenyl)-4-(cyclobutylcarbamoyl)-1,2-dimethylpyrrolidine-2-carboxylate
PubChem CID25376168
Molecular FormulaC19H25ClN2O3
Molecular Weight364.87 g/mol
Exact Mass364.16
IUPAC Namemethyl (2S,4S,5R)-5-(4-chlorophenyl)-4-(cyclobutylcarbamoyl)-1,2-dimethylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@]1(C)C[C@H](C(=O)NC2CCC2)[C@H](c2ccc(Cl)cc2)N1C
InChIInChI=1S/C19H25ClN2O3/c1-19(18(24)25-3)11-15(17(23)21-14-5-4-6-14)16(22(19)2)12-7-9-13(20)10-8-12/h7-10,14-16H,4-6,11H2,1-3H3,(H,21,23)/t15-,16-,19-/m0/s1
InChIKeyIOGVQNPGRKDUKN-BXWFABGCSA-N
XLogP2.93
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.87
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S,5R)-5-(4-chlorophenyl)-4-(cyclobutylcarbamoyl)-1,2-dimethylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4S,5R)-5-(4-chlorophenyl)-4-(cyclobutylcarbamoyl)-1,2-dimethylpyrrolidine-2-carboxylate (CID 25376168) is methyl (2S,4S,5R)-5-(4-chlorophenyl)-4-(cyclobutylcarbamoyl)-1,2-dimethylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4S,5R)-5-(4-chlorophenyl)-4-(cyclobutylcarbamoyl)-1,2-dimethylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4S,5R)-5-(4-chlorophenyl)-4-(cyclobutylcarbamoyl)-1,2-dimethylpyrrolidine-2-carboxylate is COC(=O)[C@]1(C)C[C@H](C(=O)NC2CCC2)[C@H](c2ccc(Cl)cc2)N1C.
What is the InChIKey of methyl (2S,4S,5R)-5-(4-chlorophenyl)-4-(cyclobutylcarbamoyl)-1,2-dimethylpyrrolidine-2-carboxylate?
The InChIKey is IOGVQNPGRKDUKN-BXWFABGCSA-N. The full InChI is InChI=1S/C19H25ClN2O3/c1-19(18(24)25-3)11-15(17(23)21-14-5-4-6-14)16(22(19)2)12-7-9-13(20)10-8-12/h7-10,14-16H,4-6,11H2,1-3H3,(H,21,23)/t15-,16-,19-/m0/s1.
What are the key properties of methyl (2S,4S,5R)-5-(4-chlorophenyl)-4-(cyclobutylcarbamoyl)-1,2-dimethylpyrrolidine-2-carboxylate?
methyl (2S,4S,5R)-5-(4-chlorophenyl)-4-(cyclobutylcarbamoyl)-1,2-dimethylpyrrolidine-2-carboxylate has a molecular weight of 364.87 g/mol, XLogP of 2.93, 4 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-(4-chlorophenyl)-4-(cyclobutylcarbamoyl)-1,2-dimethylpyrrolidine-2-carboxylate is sourced from PubChem (CID 25376168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).