methyl (2S,4S,5R)-1,2-dimethyl-5-(2-methylphenyl)-4-[(6-methyl-2-pyridinyl)methylcarbamoyl]pyrrolidine-2-carboxylate

C23H29N3O3 — CID 42459946

IUPACmethyl (2S,4S,5R)-1,2-dimethyl-5-(2-methylphenyl)-4-[(6-methyl-2-pyridinyl)methylcarbamoyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@]1(C)C[C@H](C(=O)NCc2cccc(C)n2)[C@H](c2ccccc2C)N1C
InChIInChI=1S/C23H29N3O3/c1-15-9-6-7-12-18(15)20-19(13-23(3,26(20)4)22(28)29-5)21(27)24-14-17-11-8-10-16(2)25-17/h6-12,19-20H,13-14H2,1-5H3,(H,24,27)/t19-,20-,23-/m0/s1
InChIKeyWXFSENNNKQRRCI-JTAQYXEDSA-N
MW395.50 g/mol
LogP2.94
Rot. Bonds5

About methyl (2S,4S,5R)-1,2-dimethyl-5-(2-methylphenyl)-4-[(6-methyl-2-pyridinyl)methylcarbamoyl]pyrrolidine-2-carboxylate

methyl (2S,4S,5R)-1,2-dimethyl-5-(2-methylphenyl)-4-[(6-methyl-2-pyridinyl)methylcarbamoyl]pyrrolidine-2-carboxylate (PubChem CID 42459946) has the molecular formula C23H29N3O3 and a molecular weight of 395.50 g/mol. Its IUPAC name is methyl (2S,4S,5R)-1,2-dimethyl-5-(2-methylphenyl)-4-[(6-methyl-2-pyridinyl)methylcarbamoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S,5R)-1,2-dimethyl-5-(2-methylphenyl)-4-[(6-methyl-2-pyridinyl)methylcarbamoyl]pyrrolidine-2-carboxylate
PubChem CID42459946
Molecular FormulaC23H29N3O3
Molecular Weight395.50 g/mol
Exact Mass395.22
IUPAC Namemethyl (2S,4S,5R)-1,2-dimethyl-5-(2-methylphenyl)-4-[(6-methyl-2-pyridinyl)methylcarbamoyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@]1(C)C[C@H](C(=O)NCc2cccc(C)n2)[C@H](c2ccccc2C)N1C
InChIInChI=1S/C23H29N3O3/c1-15-9-6-7-12-18(15)20-19(13-23(3,26(20)4)22(28)29-5)21(27)24-14-17-11-8-10-16(2)25-17/h6-12,19-20H,13-14H2,1-5H3,(H,24,27)/t19-,20-,23-/m0/s1
InChIKeyWXFSENNNKQRRCI-JTAQYXEDSA-N
XLogP2.94
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S,5R)-1,2-dimethyl-5-(2-methylphenyl)-4-[(6-methyl-2-pyridinyl)methylcarbamoyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4S,5R)-1,2-dimethyl-5-(2-methylphenyl)-4-[(6-methyl-2-pyridinyl)methylcarbamoyl]pyrrolidine-2-carboxylate (CID 42459946) is methyl (2S,4S,5R)-1,2-dimethyl-5-(2-methylphenyl)-4-[(6-methyl-2-pyridinyl)methylcarbamoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4S,5R)-1,2-dimethyl-5-(2-methylphenyl)-4-[(6-methyl-2-pyridinyl)methylcarbamoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4S,5R)-1,2-dimethyl-5-(2-methylphenyl)-4-[(6-methyl-2-pyridinyl)methylcarbamoyl]pyrrolidine-2-carboxylate is COC(=O)[C@]1(C)C[C@H](C(=O)NCc2cccc(C)n2)[C@H](c2ccccc2C)N1C.
What is the InChIKey of methyl (2S,4S,5R)-1,2-dimethyl-5-(2-methylphenyl)-4-[(6-methyl-2-pyridinyl)methylcarbamoyl]pyrrolidine-2-carboxylate?
The InChIKey is WXFSENNNKQRRCI-JTAQYXEDSA-N. The full InChI is InChI=1S/C23H29N3O3/c1-15-9-6-7-12-18(15)20-19(13-23(3,26(20)4)22(28)29-5)21(27)24-14-17-11-8-10-16(2)25-17/h6-12,19-20H,13-14H2,1-5H3,(H,24,27)/t19-,20-,23-/m0/s1.
What are the key properties of methyl (2S,4S,5R)-1,2-dimethyl-5-(2-methylphenyl)-4-[(6-methyl-2-pyridinyl)methylcarbamoyl]pyrrolidine-2-carboxylate?
methyl (2S,4S,5R)-1,2-dimethyl-5-(2-methylphenyl)-4-[(6-methyl-2-pyridinyl)methylcarbamoyl]pyrrolidine-2-carboxylate has a molecular weight of 395.50 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S,5R)-1,2-dimethyl-5-(2-methylphenyl)-4-[(6-methyl-2-pyridinyl)methylcarbamoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 42459946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).