methyl 1-(butylcarbamoyl)piperidine-4-carboxylate

C12H22N2O3 — CID 6461551

IUPACmethyl 1-(butylcarbamoyl)piperidine-4-carboxylate
SMILESCCCCNC(=O)N1CCC(C(=O)OC)CC1
InChIInChI=1S/C12H22N2O3/c1-3-4-7-13-12(16)14-8-5-10(6-9-14)11(15)17-2/h10H,3-9H2,1-2H3,(H,13,16)
InChIKeyIBXGTIVREGUNKM-UHFFFAOYSA-N
MW242.32 g/mol
LogP1.38
Rot. Bonds4

About methyl 1-(butylcarbamoyl)piperidine-4-carboxylate

methyl 1-(butylcarbamoyl)piperidine-4-carboxylate (PubChem CID 6461551) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is methyl 1-(butylcarbamoyl)piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(butylcarbamoyl)piperidine-4-carboxylate
PubChem CID6461551
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Namemethyl 1-(butylcarbamoyl)piperidine-4-carboxylate
SMILESCCCCNC(=O)N1CCC(C(=O)OC)CC1
InChIInChI=1S/C12H22N2O3/c1-3-4-7-13-12(16)14-8-5-10(6-9-14)11(15)17-2/h10H,3-9H2,1-2H3,(H,13,16)
InChIKeyIBXGTIVREGUNKM-UHFFFAOYSA-N
XLogP1.38
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 51.38
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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Frequently Asked Questions

What is the IUPAC name of methyl 1-(butylcarbamoyl)piperidine-4-carboxylate?
The IUPAC name of methyl 1-(butylcarbamoyl)piperidine-4-carboxylate (CID 6461551) is methyl 1-(butylcarbamoyl)piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-(butylcarbamoyl)piperidine-4-carboxylate?
The canonical SMILES for methyl 1-(butylcarbamoyl)piperidine-4-carboxylate is CCCCNC(=O)N1CCC(C(=O)OC)CC1.
What is the InChIKey of methyl 1-(butylcarbamoyl)piperidine-4-carboxylate?
The InChIKey is IBXGTIVREGUNKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-3-4-7-13-12(16)14-8-5-10(6-9-14)11(15)17-2/h10H,3-9H2,1-2H3,(H,13,16).
What are the key properties of methyl 1-(butylcarbamoyl)piperidine-4-carboxylate?
methyl 1-(butylcarbamoyl)piperidine-4-carboxylate has a molecular weight of 242.32 g/mol, XLogP of 1.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(butylcarbamoyl)piperidine-4-carboxylate is sourced from PubChem (CID 6461551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).