methyl 3-(butylcarbamoyl)piperidine-1-carboxylate

C12H22N2O3 — CID 110754259

IUPACmethyl 3-(butylcarbamoyl)piperidine-1-carboxylate
SMILESCCCCNC(=O)C1CCCN(C(=O)OC)C1
InChIInChI=1S/C12H22N2O3/c1-3-4-7-13-11(15)10-6-5-8-14(9-10)12(16)17-2/h10H,3-9H2,1-2H3,(H,13,15)
InChIKeyQCAHOEALZQFURX-UHFFFAOYSA-N
MW242.32 g/mol
LogP1.38
Rot. Bonds4

About methyl 3-(butylcarbamoyl)piperidine-1-carboxylate

methyl 3-(butylcarbamoyl)piperidine-1-carboxylate (PubChem CID 110754259) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is methyl 3-(butylcarbamoyl)piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-(butylcarbamoyl)piperidine-1-carboxylate
PubChem CID110754259
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Namemethyl 3-(butylcarbamoyl)piperidine-1-carboxylate
SMILESCCCCNC(=O)C1CCCN(C(=O)OC)C1
InChIInChI=1S/C12H22N2O3/c1-3-4-7-13-11(15)10-6-5-8-14(9-10)12(16)17-2/h10H,3-9H2,1-2H3,(H,13,15)
InChIKeyQCAHOEALZQFURX-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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Related Compounds

tert-butyl 3-(pentylcarbamoyl)piperidine-1-carboxylate
CID 43176190
N-butyl-1-(2,2,2-trifluoroacetyl)piperidine-3-carboxamide
CID 110344181
2-[3-(butylcarbamoyl)piperidine-1-carbonyl]cyclobutane-1-carboxylic acid
CID 120975736
methyl 4-[3-(hexylcarbamoyl)piperidine-1-carbonyl]benzoate
CID 60608356
N-butyl-1-(piperidine-2-carbonyl)piperidine-3-carboxamide
CID 119311468
1-(2-amino-2-methylpentanoyl)-N-butylpiperidine-3-carboxamide;hydrochloride
CID 119762881
(3R)-N-butyl-1-(3,5-dimethylbenzoyl)piperidine-3-carboxamide
CID 94010550
methyl 3-[(1-butanoylpiperidine-3-carbonyl)amino]propanoate
CID 60527593
methyl 5-[(3S)-3-(butylcarbamoyl)piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 94368543
methyl 3-acetylpiperidine-1-carboxylate
CID 59841149
N-(3-aminopropyl)-1-butanoylpiperidine-3-carboxamide;hydrochloride
CID 119407805
3-O-ethyl 1-O-methyl (3S)-piperidine-1,3-dicarboxylate
CID 51681874

Frequently Asked Questions

What is the IUPAC name of methyl 3-(butylcarbamoyl)piperidine-1-carboxylate?
The IUPAC name of methyl 3-(butylcarbamoyl)piperidine-1-carboxylate (CID 110754259) is methyl 3-(butylcarbamoyl)piperidine-1-carboxylate.
What is the SMILES notation for methyl 3-(butylcarbamoyl)piperidine-1-carboxylate?
The canonical SMILES for methyl 3-(butylcarbamoyl)piperidine-1-carboxylate is CCCCNC(=O)C1CCCN(C(=O)OC)C1.
What is the InChIKey of methyl 3-(butylcarbamoyl)piperidine-1-carboxylate?
The InChIKey is QCAHOEALZQFURX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-3-4-7-13-11(15)10-6-5-8-14(9-10)12(16)17-2/h10H,3-9H2,1-2H3,(H,13,15).
What are the key properties of methyl 3-(butylcarbamoyl)piperidine-1-carboxylate?
methyl 3-(butylcarbamoyl)piperidine-1-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 3-(butylcarbamoyl)piperidine-1-carboxylate is sourced from PubChem (CID 110754259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).