1-butoxycarbonyl-4-methylpiperidine-4-carboxylic acid

C12H21NO4 — CID 66661220

IUPAC1-butoxycarbonyl-4-methylpiperidine-4-carboxylic acid
SMILESCCCCOC(=O)N1CCC(C)(C(=O)O)CC1
InChIInChI=1S/C12H21NO4/c1-3-4-9-17-11(16)13-7-5-12(2,6-8-13)10(14)15/h3-9H2,1-2H3,(H,14,15)
InChIKeyHRRISXABJHORHT-UHFFFAOYSA-N
MW243.30 g/mol
LogP2.11
Rot. Bonds4

About 1-butoxycarbonyl-4-methylpiperidine-4-carboxylic acid

1-butoxycarbonyl-4-methylpiperidine-4-carboxylic acid (PubChem CID 66661220) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is 1-butoxycarbonyl-4-methylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-butoxycarbonyl-4-methylpiperidine-4-carboxylic acid
PubChem CID66661220
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Name1-butoxycarbonyl-4-methylpiperidine-4-carboxylic acid
SMILESCCCCOC(=O)N1CCC(C)(C(=O)O)CC1
InChIInChI=1S/C12H21NO4/c1-3-4-9-17-11(16)13-7-5-12(2,6-8-13)10(14)15/h3-9H2,1-2H3,(H,14,15)
InChIKeyHRRISXABJHORHT-UHFFFAOYSA-N
XLogP2.11
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

butyl aziridine-1-carboxylate
CID 12641
1-butoxycarbonyl-4-(2-methoxyethoxy)piperidine-4-carboxylic acid
CID 67036881
4-methyl-1-pentanoylpiperidine-4-carboxylic acid
CID 63123206
4-methyl-1-(2-propoxyacetyl)piperidine-4-carboxylic acid
CID 103932837
butyl 4-[(1-hydroxycyclopropyl)methyl]piperidine-1-carboxylate
CID 70848394
1-butyl-4-methylpiperidine-4-carboxylic acid
CID 63124911
1-butoxycarbonyl-4-naphthalen-2-ylpiperidine-4-carboxylic acid
CID 19044683
butyl 4-bromopiperidine-1-carboxylate
CID 21219163
butyl 4-(1-hydroxyethyl)-4-phenylpiperidine-1-carboxylate
CID 19960200
butyl 4-oxoazepane-1-carboxylate
CID 23137098
1-carbamimidoyl-4-methylpiperidine-4-carboxylic acid
CID 123572540
ethane;4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 142839957

Frequently Asked Questions

What is the IUPAC name of 1-butoxycarbonyl-4-methylpiperidine-4-carboxylic acid?
The IUPAC name of 1-butoxycarbonyl-4-methylpiperidine-4-carboxylic acid (CID 66661220) is 1-butoxycarbonyl-4-methylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-butoxycarbonyl-4-methylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-butoxycarbonyl-4-methylpiperidine-4-carboxylic acid is CCCCOC(=O)N1CCC(C)(C(=O)O)CC1.
What is the InChIKey of 1-butoxycarbonyl-4-methylpiperidine-4-carboxylic acid?
The InChIKey is HRRISXABJHORHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4/c1-3-4-9-17-11(16)13-7-5-12(2,6-8-13)10(14)15/h3-9H2,1-2H3,(H,14,15).
What are the key properties of 1-butoxycarbonyl-4-methylpiperidine-4-carboxylic acid?
1-butoxycarbonyl-4-methylpiperidine-4-carboxylic acid has a molecular weight of 243.30 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxycarbonyl-4-methylpiperidine-4-carboxylic acid is sourced from PubChem (CID 66661220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).