methyl (2S,4S)-4-[[4-methyl-1-(3-methylbutyl)-2-oxopyridine-3-carbonyl]amino]pyrrolidine-2-carboxylate

C18H27N3O4 — CID 172656496

IUPACmethyl (2S,4S)-4-[[4-methyl-1-(3-methylbutyl)-2-oxopyridine-3-carbonyl]amino]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](NC(=O)c2c(C)ccn(CCC(C)C)c2=O)CN1
InChIInChI=1S/C18H27N3O4/c1-11(2)5-7-21-8-6-12(3)15(17(21)23)16(22)20-13-9-14(19-10-13)18(24)25-4/h6,8,11,13-14,19H,5,7,9-10H2,1-4H3,(H,20,22)/t13-,14-/m0/s1
InChIKeyNSWARNVRFUYUNQ-KBPBESRZSA-N
MW349.43 g/mol
LogP0.84
Rot. Bonds6

About methyl (2S,4S)-4-[[4-methyl-1-(3-methylbutyl)-2-oxopyridine-3-carbonyl]amino]pyrrolidine-2-carboxylate

methyl (2S,4S)-4-[[4-methyl-1-(3-methylbutyl)-2-oxopyridine-3-carbonyl]amino]pyrrolidine-2-carboxylate (PubChem CID 172656496) has the molecular formula C18H27N3O4 and a molecular weight of 349.43 g/mol. Its IUPAC name is methyl (2S,4S)-4-[[4-methyl-1-(3-methylbutyl)-2-oxopyridine-3-carbonyl]amino]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S)-4-[[4-methyl-1-(3-methylbutyl)-2-oxopyridine-3-carbonyl]amino]pyrrolidine-2-carboxylate
PubChem CID172656496
Molecular FormulaC18H27N3O4
Molecular Weight349.43 g/mol
Exact Mass349.20
IUPAC Namemethyl (2S,4S)-4-[[4-methyl-1-(3-methylbutyl)-2-oxopyridine-3-carbonyl]amino]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](NC(=O)c2c(C)ccn(CCC(C)C)c2=O)CN1
InChIInChI=1S/C18H27N3O4/c1-11(2)5-7-21-8-6-12(3)15(17(21)23)16(22)20-13-9-14(19-10-13)18(24)25-4/h6,8,11,13-14,19H,5,7,9-10H2,1-4H3,(H,20,22)/t13-,14-/m0/s1
InChIKeyNSWARNVRFUYUNQ-KBPBESRZSA-N
XLogP0.84
TPSA89.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S)-4-[[4-methyl-1-(3-methylbutyl)-2-oxopyridine-3-carbonyl]amino]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4S)-4-[[4-methyl-1-(3-methylbutyl)-2-oxopyridine-3-carbonyl]amino]pyrrolidine-2-carboxylate (CID 172656496) is methyl (2S,4S)-4-[[4-methyl-1-(3-methylbutyl)-2-oxopyridine-3-carbonyl]amino]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4S)-4-[[4-methyl-1-(3-methylbutyl)-2-oxopyridine-3-carbonyl]amino]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4S)-4-[[4-methyl-1-(3-methylbutyl)-2-oxopyridine-3-carbonyl]amino]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@H](NC(=O)c2c(C)ccn(CCC(C)C)c2=O)CN1.
What is the InChIKey of methyl (2S,4S)-4-[[4-methyl-1-(3-methylbutyl)-2-oxopyridine-3-carbonyl]amino]pyrrolidine-2-carboxylate?
The InChIKey is NSWARNVRFUYUNQ-KBPBESRZSA-N. The full InChI is InChI=1S/C18H27N3O4/c1-11(2)5-7-21-8-6-12(3)15(17(21)23)16(22)20-13-9-14(19-10-13)18(24)25-4/h6,8,11,13-14,19H,5,7,9-10H2,1-4H3,(H,20,22)/t13-,14-/m0/s1.
What are the key properties of methyl (2S,4S)-4-[[4-methyl-1-(3-methylbutyl)-2-oxopyridine-3-carbonyl]amino]pyrrolidine-2-carboxylate?
methyl (2S,4S)-4-[[4-methyl-1-(3-methylbutyl)-2-oxopyridine-3-carbonyl]amino]pyrrolidine-2-carboxylate has a molecular weight of 349.43 g/mol, XLogP of 0.84, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S)-4-[[4-methyl-1-(3-methylbutyl)-2-oxopyridine-3-carbonyl]amino]pyrrolidine-2-carboxylate is sourced from PubChem (CID 172656496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).