methyl (2S)-1-[1-(cyclohexylmethyl)-5,6-dimethyl-2-oxopyridine-3-carbonyl]pyrrolidine-2-carboxylate

C21H30N2O4 — CID 69475504

IUPACmethyl (2S)-1-[1-(cyclohexylmethyl)-5,6-dimethyl-2-oxopyridine-3-carbonyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1C(=O)c1cc(C)c(C)n(CC2CCCCC2)c1=O
InChIInChI=1S/C21H30N2O4/c1-14-12-17(19(24)22-11-7-10-18(22)21(26)27-3)20(25)23(15(14)2)13-16-8-5-4-6-9-16/h12,16,18H,4-11,13H2,1-3H3/t18-/m0/s1
InChIKeyZCBUUDZYHXJVMS-SFHVURJKSA-N
MW374.48 g/mol
LogP2.82
Rot. Bonds4

About methyl (2S)-1-[1-(cyclohexylmethyl)-5,6-dimethyl-2-oxopyridine-3-carbonyl]pyrrolidine-2-carboxylate

methyl (2S)-1-[1-(cyclohexylmethyl)-5,6-dimethyl-2-oxopyridine-3-carbonyl]pyrrolidine-2-carboxylate (PubChem CID 69475504) has the molecular formula C21H30N2O4 and a molecular weight of 374.48 g/mol. Its IUPAC name is methyl (2S)-1-[1-(cyclohexylmethyl)-5,6-dimethyl-2-oxopyridine-3-carbonyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[1-(cyclohexylmethyl)-5,6-dimethyl-2-oxopyridine-3-carbonyl]pyrrolidine-2-carboxylate
PubChem CID69475504
Molecular FormulaC21H30N2O4
Molecular Weight374.48 g/mol
Exact Mass374.22
IUPAC Namemethyl (2S)-1-[1-(cyclohexylmethyl)-5,6-dimethyl-2-oxopyridine-3-carbonyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1C(=O)c1cc(C)c(C)n(CC2CCCCC2)c1=O
InChIInChI=1S/C21H30N2O4/c1-14-12-17(19(24)22-11-7-10-18(22)21(26)27-3)20(25)23(15(14)2)13-16-8-5-4-6-9-16/h12,16,18H,4-11,13H2,1-3H3/t18-/m0/s1
InChIKeyZCBUUDZYHXJVMS-SFHVURJKSA-N
XLogP2.82
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[1-(cyclohexylmethyl)-5,6-dimethyl-2-oxopyridine-3-carbonyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[1-(cyclohexylmethyl)-5,6-dimethyl-2-oxopyridine-3-carbonyl]pyrrolidine-2-carboxylate (CID 69475504) is methyl (2S)-1-[1-(cyclohexylmethyl)-5,6-dimethyl-2-oxopyridine-3-carbonyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[1-(cyclohexylmethyl)-5,6-dimethyl-2-oxopyridine-3-carbonyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[1-(cyclohexylmethyl)-5,6-dimethyl-2-oxopyridine-3-carbonyl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1CCCN1C(=O)c1cc(C)c(C)n(CC2CCCCC2)c1=O.
What is the InChIKey of methyl (2S)-1-[1-(cyclohexylmethyl)-5,6-dimethyl-2-oxopyridine-3-carbonyl]pyrrolidine-2-carboxylate?
The InChIKey is ZCBUUDZYHXJVMS-SFHVURJKSA-N. The full InChI is InChI=1S/C21H30N2O4/c1-14-12-17(19(24)22-11-7-10-18(22)21(26)27-3)20(25)23(15(14)2)13-16-8-5-4-6-9-16/h12,16,18H,4-11,13H2,1-3H3/t18-/m0/s1.
What are the key properties of methyl (2S)-1-[1-(cyclohexylmethyl)-5,6-dimethyl-2-oxopyridine-3-carbonyl]pyrrolidine-2-carboxylate?
methyl (2S)-1-[1-(cyclohexylmethyl)-5,6-dimethyl-2-oxopyridine-3-carbonyl]pyrrolidine-2-carboxylate has a molecular weight of 374.48 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[1-(cyclohexylmethyl)-5,6-dimethyl-2-oxopyridine-3-carbonyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 69475504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).