methyl 1-(3-amino-4-methylbenzoyl)piperidine-3-carboxylate

C15H20N2O3 — CID 110488213

IUPACmethyl 1-(3-amino-4-methylbenzoyl)piperidine-3-carboxylate
SMILESCOC(=O)C1CCCN(C(=O)c2ccc(C)c(N)c2)C1
InChIInChI=1S/C15H20N2O3/c1-10-5-6-11(8-13(10)16)14(18)17-7-3-4-12(9-17)15(19)20-2/h5-6,8,12H,3-4,7,9,16H2,1-2H3
InChIKeyBODXRDPSXRWVSY-UHFFFAOYSA-N
MW276.34 g/mol
LogP1.60
Rot. Bonds2

About methyl 1-(3-amino-4-methylbenzoyl)piperidine-3-carboxylate

methyl 1-(3-amino-4-methylbenzoyl)piperidine-3-carboxylate (PubChem CID 110488213) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is methyl 1-(3-amino-4-methylbenzoyl)piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3-amino-4-methylbenzoyl)piperidine-3-carboxylate
PubChem CID110488213
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Namemethyl 1-(3-amino-4-methylbenzoyl)piperidine-3-carboxylate
SMILESCOC(=O)C1CCCN(C(=O)c2ccc(C)c(N)c2)C1
InChIInChI=1S/C15H20N2O3/c1-10-5-6-11(8-13(10)16)14(18)17-7-3-4-12(9-17)15(19)20-2/h5-6,8,12H,3-4,7,9,16H2,1-2H3
InChIKeyBODXRDPSXRWVSY-UHFFFAOYSA-N
XLogP1.60
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl 1-(3,4-dimethylbenzoyl)piperidine-3-carboxylate
CID 56593212
methyl (3S)-1-(3-bromo-4-methylbenzoyl)piperidine-3-carboxylate
CID 79458802
methyl (3S)-1-(4-chloro-3-methylbenzoyl)piperidine-3-carboxylate
CID 103760234
methyl (3S)-1-(4-methylbenzoyl)piperidine-3-carboxylate
CID 78919310
methyl (3S)-1-(4-amino-3-nitrobenzoyl)piperidine-3-carboxylate
CID 119109507
methyl 1-(3,4-difluorobenzoyl)piperidine-3-carboxylate
CID 78919125
methyl (3S)-1-(3,4-difluorobenzoyl)piperidine-3-carboxylate
CID 78919478
[1-(3-amino-4-methylbenzoyl)piperidin-3-yl]methylurea
CID 60964314
methyl 1-(3-hydroxybenzoyl)piperidine-3-carboxylate
CID 110465861
(3-amino-4-methylphenyl)-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone
CID 63150370
methyl 1-(4-hydroxy-2-methylbenzoyl)piperidine-3-carboxylate
CID 103865413
methyl 1-(2-amino-1,3-benzothiazole-6-carbonyl)piperidine-3-carboxylate
CID 110451323

Frequently Asked Questions

What is the IUPAC name of methyl 1-(3-amino-4-methylbenzoyl)piperidine-3-carboxylate?
The IUPAC name of methyl 1-(3-amino-4-methylbenzoyl)piperidine-3-carboxylate (CID 110488213) is methyl 1-(3-amino-4-methylbenzoyl)piperidine-3-carboxylate.
What is the SMILES notation for methyl 1-(3-amino-4-methylbenzoyl)piperidine-3-carboxylate?
The canonical SMILES for methyl 1-(3-amino-4-methylbenzoyl)piperidine-3-carboxylate is COC(=O)C1CCCN(C(=O)c2ccc(C)c(N)c2)C1.
What is the InChIKey of methyl 1-(3-amino-4-methylbenzoyl)piperidine-3-carboxylate?
The InChIKey is BODXRDPSXRWVSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-10-5-6-11(8-13(10)16)14(18)17-7-3-4-12(9-17)15(19)20-2/h5-6,8,12H,3-4,7,9,16H2,1-2H3.
What are the key properties of methyl 1-(3-amino-4-methylbenzoyl)piperidine-3-carboxylate?
methyl 1-(3-amino-4-methylbenzoyl)piperidine-3-carboxylate has a molecular weight of 276.34 g/mol, XLogP of 1.60, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3-amino-4-methylbenzoyl)piperidine-3-carboxylate is sourced from PubChem (CID 110488213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).