butyl 4-amino-1-benzylpiperidine-4-carboxylate

C17H26N2O2 — CID 3044638

IUPACbutyl 4-amino-1-benzylpiperidine-4-carboxylate
SMILESCCCCOC(=O)C1(N)CCN(Cc2ccccc2)CC1
InChIInChI=1S/C17H26N2O2/c1-2-3-13-21-16(20)17(18)9-11-19(12-10-17)14-15-7-5-4-6-8-15/h4-8H,2-3,9-14,18H2,1H3
InChIKeyNOQKNOUFQFHYCT-UHFFFAOYSA-N
MW290.41 g/mol
LogP2.32
Rot. Bonds6

About butyl 4-amino-1-benzylpiperidine-4-carboxylate

butyl 4-amino-1-benzylpiperidine-4-carboxylate (PubChem CID 3044638) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is butyl 4-amino-1-benzylpiperidine-4-carboxylate.

Molecular Properties

Compound Namebutyl 4-amino-1-benzylpiperidine-4-carboxylate
PubChem CID3044638
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Namebutyl 4-amino-1-benzylpiperidine-4-carboxylate
SMILESCCCCOC(=O)C1(N)CCN(Cc2ccccc2)CC1
InChIInChI=1S/C17H26N2O2/c1-2-3-13-21-16(20)17(18)9-11-19(12-10-17)14-15-7-5-4-6-8-15/h4-8H,2-3,9-14,18H2,1H3
InChIKeyNOQKNOUFQFHYCT-UHFFFAOYSA-N
XLogP2.32
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 butyl 4-amino-1-benzylpiperidine-4-carboxylate?
The IUPAC name of butyl 4-amino-1-benzylpiperidine-4-carboxylate (CID 3044638) is butyl 4-amino-1-benzylpiperidine-4-carboxylate.
What is the SMILES notation for butyl 4-amino-1-benzylpiperidine-4-carboxylate?
The canonical SMILES for butyl 4-amino-1-benzylpiperidine-4-carboxylate is CCCCOC(=O)C1(N)CCN(Cc2ccccc2)CC1.
What is the InChIKey of butyl 4-amino-1-benzylpiperidine-4-carboxylate?
The InChIKey is NOQKNOUFQFHYCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-2-3-13-21-16(20)17(18)9-11-19(12-10-17)14-15-7-5-4-6-8-15/h4-8H,2-3,9-14,18H2,1H3.
What are the key properties of butyl 4-amino-1-benzylpiperidine-4-carboxylate?
butyl 4-amino-1-benzylpiperidine-4-carboxylate has a molecular weight of 290.41 g/mol, XLogP of 2.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-amino-1-benzylpiperidine-4-carboxylate is sourced from PubChem (CID 3044638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).