benzyl piperidine-1-carboxylate

C26H34N2O4 — CID 158057698

IUPACbenzyl piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCCCC1.O=C(OCc1ccccc1)N1CCCCC1
InChIInChI=1S/2C13H17NO2/c2*15-13(14-9-5-2-6-10-14)16-11-12-7-3-1-4-8-12/h2*1,3-4,7-8H,2,5-6,9-11H2
InChIKeyFKGNMXMECBKNTG-UHFFFAOYSA-N
MW438.57 g/mol
LogP5.62
Rot. Bonds4

About benzyl piperidine-1-carboxylate

benzyl piperidine-1-carboxylate (PubChem CID 158057698) has the molecular formula C26H34N2O4 and a molecular weight of 438.57 g/mol. Its IUPAC name is benzyl piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl piperidine-1-carboxylate
PubChem CID158057698
Molecular FormulaC26H34N2O4
Molecular Weight438.57 g/mol
Exact Mass438.25
IUPAC Namebenzyl piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCCCC1.O=C(OCc1ccccc1)N1CCCCC1
InChIInChI=1S/2C13H17NO2/c2*15-13(14-9-5-2-6-10-14)16-11-12-7-3-1-4-8-12/h2*1,3-4,7-8H,2,5-6,9-11H2
InChIKeyFKGNMXMECBKNTG-UHFFFAOYSA-N
XLogP5.62
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.57
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl aziridine-1-carboxylate;silane
CID 158496499
benzyl piperidine-1-carboxylate;1-bromo-2-fluorobenzene
CID 143436152
benzyl 4-(piperidin-1-ylmethylidene)piperidine-1-carboxylate
CID 86642880
(4-aminophenyl)methyl piperidine-1-carboxylate
CID 67586124
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
benzyl (3S)-3-acetylpiperidine-1-carboxylate
CID 86330253
benzyl (4R)-4-pyrrolidin-1-ylazepane-1-carboxylate
CID 71192780
benzyl 4-(2-aminoacetyl)azepane-1-carboxylate
CID 115006849
benzyl 1,4,7,10-tetrazacyclododecane-1-carboxylate
CID 11154253
dibenzyl 1,7-diaza-4,10-diazoniacyclododecane-1,7-dicarboxylate dichloride
CID 172851166
benzyl 4-(2-hydroxyphenyl)piperazine-1-carboxylate
CID 19034142

Frequently Asked Questions

What is the IUPAC name of benzyl piperidine-1-carboxylate?
The IUPAC name of benzyl piperidine-1-carboxylate (CID 158057698) is benzyl piperidine-1-carboxylate.
What is the SMILES notation for benzyl piperidine-1-carboxylate?
The canonical SMILES for benzyl piperidine-1-carboxylate is O=C(OCc1ccccc1)N1CCCCC1.O=C(OCc1ccccc1)N1CCCCC1.
What is the InChIKey of benzyl piperidine-1-carboxylate?
The InChIKey is FKGNMXMECBKNTG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H17NO2/c2*15-13(14-9-5-2-6-10-14)16-11-12-7-3-1-4-8-12/h2*1,3-4,7-8H,2,5-6,9-11H2.
What are the key properties of benzyl piperidine-1-carboxylate?
benzyl piperidine-1-carboxylate has a molecular weight of 438.57 g/mol, XLogP of 5.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl piperidine-1-carboxylate is sourced from PubChem (CID 158057698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).