methyl (2S)-3-methyl-2-[(4-methylpiperidine-1-carbonyl)amino]butanoate

C13H24N2O3 — CID 944219

IUPACmethyl (2S)-3-methyl-2-[(4-methylpiperidine-1-carbonyl)amino]butanoate
SMILESCOC(=O)[C@@H](NC(=O)N1CCC(C)CC1)C(C)C
InChIInChI=1S/C13H24N2O3/c1-9(2)11(12(16)18-4)14-13(17)15-7-5-10(3)6-8-15/h9-11H,5-8H2,1-4H3,(H,14,17)/t11-/m0/s1
InChIKeyYCYFSVSJLZKBLK-NSHDSACASA-N
MW256.35 g/mol
LogP1.63
Rot. Bonds3

About methyl (2S)-3-methyl-2-[(4-methylpiperidine-1-carbonyl)amino]butanoate

methyl (2S)-3-methyl-2-[(4-methylpiperidine-1-carbonyl)amino]butanoate (PubChem CID 944219) has the molecular formula C13H24N2O3 and a molecular weight of 256.35 g/mol. Its IUPAC name is methyl (2S)-3-methyl-2-[(4-methylpiperidine-1-carbonyl)amino]butanoate.

Molecular Properties

Compound Namemethyl (2S)-3-methyl-2-[(4-methylpiperidine-1-carbonyl)amino]butanoate
PubChem CID944219
Molecular FormulaC13H24N2O3
Molecular Weight256.35 g/mol
Exact Mass256.18
IUPAC Namemethyl (2S)-3-methyl-2-[(4-methylpiperidine-1-carbonyl)amino]butanoate
SMILESCOC(=O)[C@@H](NC(=O)N1CCC(C)CC1)C(C)C
InChIInChI=1S/C13H24N2O3/c1-9(2)11(12(16)18-4)14-13(17)15-7-5-10(3)6-8-15/h9-11H,5-8H2,1-4H3,(H,14,17)/t11-/m0/s1
InChIKeyYCYFSVSJLZKBLK-NSHDSACASA-N
XLogP1.63
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-methyl-2-[(4-methylpiperidine-1-carbonyl)amino]butanoate?
The IUPAC name of methyl (2S)-3-methyl-2-[(4-methylpiperidine-1-carbonyl)amino]butanoate (CID 944219) is methyl (2S)-3-methyl-2-[(4-methylpiperidine-1-carbonyl)amino]butanoate.
What is the SMILES notation for methyl (2S)-3-methyl-2-[(4-methylpiperidine-1-carbonyl)amino]butanoate?
The canonical SMILES for methyl (2S)-3-methyl-2-[(4-methylpiperidine-1-carbonyl)amino]butanoate is COC(=O)[C@@H](NC(=O)N1CCC(C)CC1)C(C)C.
What is the InChIKey of methyl (2S)-3-methyl-2-[(4-methylpiperidine-1-carbonyl)amino]butanoate?
The InChIKey is YCYFSVSJLZKBLK-NSHDSACASA-N. The full InChI is InChI=1S/C13H24N2O3/c1-9(2)11(12(16)18-4)14-13(17)15-7-5-10(3)6-8-15/h9-11H,5-8H2,1-4H3,(H,14,17)/t11-/m0/s1.
What are the key properties of methyl (2S)-3-methyl-2-[(4-methylpiperidine-1-carbonyl)amino]butanoate?
methyl (2S)-3-methyl-2-[(4-methylpiperidine-1-carbonyl)amino]butanoate has a molecular weight of 256.35 g/mol, XLogP of 1.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-methyl-2-[(4-methylpiperidine-1-carbonyl)amino]butanoate is sourced from PubChem (CID 944219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).