methyl 3-methyl-2-[methyl(pyridin-3-ylmethyl)carbamoyl]butanoate

C14H20N2O3 — CID 115188075

IUPACmethyl 3-methyl-2-[methyl(pyridin-3-ylmethyl)carbamoyl]butanoate
SMILESCOC(=O)C(C(=O)N(C)Cc1cccnc1)C(C)C
InChIInChI=1S/C14H20N2O3/c1-10(2)12(14(18)19-4)13(17)16(3)9-11-6-5-7-15-8-11/h5-8,10,12H,9H2,1-4H3
InChIKeyOTIDMUHGAIGJAL-UHFFFAOYSA-N
MW264.32 g/mol
LogP1.49
Rot. Bonds5

About methyl 3-methyl-2-[methyl(pyridin-3-ylmethyl)carbamoyl]butanoate

methyl 3-methyl-2-[methyl(pyridin-3-ylmethyl)carbamoyl]butanoate (PubChem CID 115188075) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is methyl 3-methyl-2-[methyl(pyridin-3-ylmethyl)carbamoyl]butanoate.

Molecular Properties

Compound Namemethyl 3-methyl-2-[methyl(pyridin-3-ylmethyl)carbamoyl]butanoate
PubChem CID115188075
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Namemethyl 3-methyl-2-[methyl(pyridin-3-ylmethyl)carbamoyl]butanoate
SMILESCOC(=O)C(C(=O)N(C)Cc1cccnc1)C(C)C
InChIInChI=1S/C14H20N2O3/c1-10(2)12(14(18)19-4)13(17)16(3)9-11-6-5-7-15-8-11/h5-8,10,12H,9H2,1-4H3
InChIKeyOTIDMUHGAIGJAL-UHFFFAOYSA-N
XLogP1.49
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2S,3S)-2-amino-N,3-dimethyl-N-(pyridin-3-ylmethyl)pentanamide
CID 61155588
methyl 3-[methyl(pyridin-3-ylmethyl)amino]-3-oxopropanoate
CID 115174424
methyl (2S)-2-methyl-3-[methyl(pyridin-3-ylmethyl)amino]propanoate
CID 93035101
3-amino-2-hydroxy-N-methyl-N-(pyridin-3-ylmethyl)propanamide
CID 115180694
3-chloro-N,2-dimethyl-N-(pyridin-3-ylmethyl)propanamide
CID 62729041
N,3-dimethyl-2-[(2-phenylacetyl)amino]-N-(pyridin-3-ylmethyl)butanamide
CID 78770706
2-[methyl(pyridin-3-ylmethyl)carbamoyl]butanoic acid
CID 115186030
2-amino-N-methyl-N-(pyridin-3-ylmethyl)butanediamide
CID 54928060
2-amino-N-methyl-3-phenyl-N-(pyridin-3-ylmethyl)propanamide
CID 43563682
3-amino-N-methyl-N-(pyridin-3-ylmethyl)butanamide;dihydrochloride
CID 119958236
3-amino-N-methyl-2-phenyl-N-(pyridin-3-ylmethyl)propanamide;dihydrochloride
CID 119958250
methyl 3-methyl-2-[methyl(thiophen-2-ylmethyl)carbamoyl]butanoate
CID 115188071

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-[methyl(pyridin-3-ylmethyl)carbamoyl]butanoate?
The IUPAC name of methyl 3-methyl-2-[methyl(pyridin-3-ylmethyl)carbamoyl]butanoate (CID 115188075) is methyl 3-methyl-2-[methyl(pyridin-3-ylmethyl)carbamoyl]butanoate.
What is the SMILES notation for methyl 3-methyl-2-[methyl(pyridin-3-ylmethyl)carbamoyl]butanoate?
The canonical SMILES for methyl 3-methyl-2-[methyl(pyridin-3-ylmethyl)carbamoyl]butanoate is COC(=O)C(C(=O)N(C)Cc1cccnc1)C(C)C.
What is the InChIKey of methyl 3-methyl-2-[methyl(pyridin-3-ylmethyl)carbamoyl]butanoate?
The InChIKey is OTIDMUHGAIGJAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-10(2)12(14(18)19-4)13(17)16(3)9-11-6-5-7-15-8-11/h5-8,10,12H,9H2,1-4H3.
What are the key properties of methyl 3-methyl-2-[methyl(pyridin-3-ylmethyl)carbamoyl]butanoate?
methyl 3-methyl-2-[methyl(pyridin-3-ylmethyl)carbamoyl]butanoate has a molecular weight of 264.32 g/mol, XLogP of 1.49, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-[methyl(pyridin-3-ylmethyl)carbamoyl]butanoate is sourced from PubChem (CID 115188075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).