butyl 1-(1-butoxycarbonylpiperidine-4-carbonyl)piperidine-4-carboxylate

C21H36N2O5 — CID 91737625

IUPACbutyl 1-(1-butoxycarbonylpiperidine-4-carbonyl)piperidine-4-carboxylate
SMILESCCCCOC(=O)C1CCN(C(=O)C2CCN(C(=O)OCCCC)CC2)CC1
InChIInChI=1S/C21H36N2O5/c1-3-5-15-27-20(25)18-9-11-22(12-10-18)19(24)17-7-13-23(14-8-17)21(26)28-16-6-4-2/h17-18H,3-16H2,1-2H3
InChIKeyYWICWLJMBADEOT-UHFFFAOYSA-N
MW396.53 g/mol
LogP3.22
Rot. Bonds8

About butyl 1-(1-butoxycarbonylpiperidine-4-carbonyl)piperidine-4-carboxylate

butyl 1-(1-butoxycarbonylpiperidine-4-carbonyl)piperidine-4-carboxylate (PubChem CID 91737625) has the molecular formula C21H36N2O5 and a molecular weight of 396.53 g/mol. Its IUPAC name is butyl 1-(1-butoxycarbonylpiperidine-4-carbonyl)piperidine-4-carboxylate.

Molecular Properties

Compound Namebutyl 1-(1-butoxycarbonylpiperidine-4-carbonyl)piperidine-4-carboxylate
PubChem CID91737625
Molecular FormulaC21H36N2O5
Molecular Weight396.53 g/mol
Exact Mass396.26
IUPAC Namebutyl 1-(1-butoxycarbonylpiperidine-4-carbonyl)piperidine-4-carboxylate
SMILESCCCCOC(=O)C1CCN(C(=O)C2CCN(C(=O)OCCCC)CC2)CC1
InChIInChI=1S/C21H36N2O5/c1-3-5-15-27-20(25)18-9-11-22(12-10-18)19(24)17-7-13-23(14-8-17)21(26)28-16-6-4-2/h17-18H,3-16H2,1-2H3
InChIKeyYWICWLJMBADEOT-UHFFFAOYSA-N
XLogP3.22
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.53
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-Tert-butyl 4-ethyl piperidine-1,4-dicarboxylate
CID 2758812
Ethyl 1-{[1-(pyrrolidin-1-ylsulfonyl)piperidin-4-yl]carbonyl}piperidine-4-carboxylate
CID 3245402
Ethyl 1-{2-[4-(ethoxycarbonyl)piperidyl]-2-oxoacetyl}piperidine-4-carboxylate
CID 3620478
Ethyl 1-[2-[2-[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl]sulfanylethylsulfanyl]acetyl]piperidine-4-carboxylate
CID 2999850
Ethyl 1-acetylpiperidine-4-carboxylate
CID 690430
Ethyl 1-(3-methylbutanoyl)piperidine-4-carboxylate
CID 670003
4-Ethyl 1-methyl piperidine-1,4-dicarboxylate
CID 16641058
Isonipecotic acid, N-isobutoxycarbonyl-, ethyl ester
CID 21470003
Diethyl piperidine-1,4-dicarboxylate
CID 23084679
Isonipecotic acid, n-butoxycarbonyl-, ethyl ester
CID 68328252
Isonipecotic acid, n-butoxycarbonyl-, butyl ester
CID 68735722
Isonipecotic acid, N-ethoxycarbonyl-, butyl ester
CID 91728455

Frequently Asked Questions

What is the IUPAC name of butyl 1-(1-butoxycarbonylpiperidine-4-carbonyl)piperidine-4-carboxylate?
The IUPAC name of butyl 1-(1-butoxycarbonylpiperidine-4-carbonyl)piperidine-4-carboxylate (CID 91737625) is butyl 1-(1-butoxycarbonylpiperidine-4-carbonyl)piperidine-4-carboxylate.
What is the SMILES notation for butyl 1-(1-butoxycarbonylpiperidine-4-carbonyl)piperidine-4-carboxylate?
The canonical SMILES for butyl 1-(1-butoxycarbonylpiperidine-4-carbonyl)piperidine-4-carboxylate is CCCCOC(=O)C1CCN(C(=O)C2CCN(C(=O)OCCCC)CC2)CC1.
What is the InChIKey of butyl 1-(1-butoxycarbonylpiperidine-4-carbonyl)piperidine-4-carboxylate?
The InChIKey is YWICWLJMBADEOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N2O5/c1-3-5-15-27-20(25)18-9-11-22(12-10-18)19(24)17-7-13-23(14-8-17)21(26)28-16-6-4-2/h17-18H,3-16H2,1-2H3.
What are the key properties of butyl 1-(1-butoxycarbonylpiperidine-4-carbonyl)piperidine-4-carboxylate?
butyl 1-(1-butoxycarbonylpiperidine-4-carbonyl)piperidine-4-carboxylate has a molecular weight of 396.53 g/mol, XLogP of 3.22, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 1-(1-butoxycarbonylpiperidine-4-carbonyl)piperidine-4-carboxylate is sourced from PubChem (CID 91737625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).