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

C19H25ClN2O3 — CID 26327709

IUPACmethyl (2S,4S,5R)-5-(2-chlorophenyl)-4-(cyclopropylmethylcarbamoyl)-1,2-dimethylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@]1(C)C[C@H](C(=O)NCC2CC2)[C@H](c2ccccc2Cl)N1C
InChIInChI=1S/C19H25ClN2O3/c1-19(18(24)25-3)10-14(17(23)21-11-12-8-9-12)16(22(19)2)13-6-4-5-7-15(13)20/h4-7,12,14,16H,8-11H2,1-3H3,(H,21,23)/t14-,16-,19-/m0/s1
InChIKeyYSQKQELHEBMAIH-QOKNQOGYSA-N
MW364.87 g/mol
LogP2.79
Rot. Bonds5

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

methyl (2S,4S,5R)-5-(2-chlorophenyl)-4-(cyclopropylmethylcarbamoyl)-1,2-dimethylpyrrolidine-2-carboxylate (PubChem CID 26327709) has the molecular formula C19H25ClN2O3 and a molecular weight of 364.87 g/mol. Its IUPAC name is methyl (2S,4S,5R)-5-(2-chlorophenyl)-4-(cyclopropylmethylcarbamoyl)-1,2-dimethylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S,5R)-5-(2-chlorophenyl)-4-(cyclopropylmethylcarbamoyl)-1,2-dimethylpyrrolidine-2-carboxylate
PubChem CID26327709
Molecular FormulaC19H25ClN2O3
Molecular Weight364.87 g/mol
Exact Mass364.16
IUPAC Namemethyl (2S,4S,5R)-5-(2-chlorophenyl)-4-(cyclopropylmethylcarbamoyl)-1,2-dimethylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@]1(C)C[C@H](C(=O)NCC2CC2)[C@H](c2ccccc2Cl)N1C
InChIInChI=1S/C19H25ClN2O3/c1-19(18(24)25-3)10-14(17(23)21-11-12-8-9-12)16(22(19)2)13-6-4-5-7-15(13)20/h4-7,12,14,16H,8-11H2,1-3H3,(H,21,23)/t14-,16-,19-/m0/s1
InChIKeyYSQKQELHEBMAIH-QOKNQOGYSA-N
XLogP2.79
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.87
LogP ≤ 52.79
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-(2-chlorophenyl)-4-(cyclopropylmethylcarbamoyl)-1,2-dimethylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4S,5R)-5-(2-chlorophenyl)-4-(cyclopropylmethylcarbamoyl)-1,2-dimethylpyrrolidine-2-carboxylate (CID 26327709) is methyl (2S,4S,5R)-5-(2-chlorophenyl)-4-(cyclopropylmethylcarbamoyl)-1,2-dimethylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4S,5R)-5-(2-chlorophenyl)-4-(cyclopropylmethylcarbamoyl)-1,2-dimethylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4S,5R)-5-(2-chlorophenyl)-4-(cyclopropylmethylcarbamoyl)-1,2-dimethylpyrrolidine-2-carboxylate is COC(=O)[C@]1(C)C[C@H](C(=O)NCC2CC2)[C@H](c2ccccc2Cl)N1C.
What is the InChIKey of methyl (2S,4S,5R)-5-(2-chlorophenyl)-4-(cyclopropylmethylcarbamoyl)-1,2-dimethylpyrrolidine-2-carboxylate?
The InChIKey is YSQKQELHEBMAIH-QOKNQOGYSA-N. The full InChI is InChI=1S/C19H25ClN2O3/c1-19(18(24)25-3)10-14(17(23)21-11-12-8-9-12)16(22(19)2)13-6-4-5-7-15(13)20/h4-7,12,14,16H,8-11H2,1-3H3,(H,21,23)/t14-,16-,19-/m0/s1.
What are the key properties of methyl (2S,4S,5R)-5-(2-chlorophenyl)-4-(cyclopropylmethylcarbamoyl)-1,2-dimethylpyrrolidine-2-carboxylate?
methyl (2S,4S,5R)-5-(2-chlorophenyl)-4-(cyclopropylmethylcarbamoyl)-1,2-dimethylpyrrolidine-2-carboxylate has a molecular weight of 364.87 g/mol, XLogP of 2.79, 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-(2-chlorophenyl)-4-(cyclopropylmethylcarbamoyl)-1,2-dimethylpyrrolidine-2-carboxylate is sourced from PubChem (CID 26327709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).