tert-butyl 4-benzoyloxy-3-methylpiperidine-1-carboxylate

C18H25NO4 — CID 129278133

IUPACtert-butyl 4-benzoyloxy-3-methylpiperidine-1-carboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)CCC1OC(=O)c1ccccc1
InChIInChI=1S/C18H25NO4/c1-13-12-19(17(21)23-18(2,3)4)11-10-15(13)22-16(20)14-8-6-5-7-9-14/h5-9,13,15H,10-12H2,1-4H3
InChIKeyHKXIYYVZZOWKLE-UHFFFAOYSA-N
MW319.40 g/mol
LogP3.49
Rot. Bonds2

About tert-butyl 4-benzoyloxy-3-methylpiperidine-1-carboxylate

tert-butyl 4-benzoyloxy-3-methylpiperidine-1-carboxylate (PubChem CID 129278133) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is tert-butyl 4-benzoyloxy-3-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-benzoyloxy-3-methylpiperidine-1-carboxylate
PubChem CID129278133
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Nametert-butyl 4-benzoyloxy-3-methylpiperidine-1-carboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)CCC1OC(=O)c1ccccc1
InChIInChI=1S/C18H25NO4/c1-13-12-19(17(21)23-18(2,3)4)11-10-15(13)22-16(20)14-8-6-5-7-9-14/h5-9,13,15H,10-12H2,1-4H3
InChIKeyHKXIYYVZZOWKLE-UHFFFAOYSA-N
XLogP3.49
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (3R,4R)-3-methyl-4-(4-nitrobenzoyl)oxypyrrolidine-1-carboxylate
CID 67314288
tert-butyl (3R,4S)-3-benzoyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
CID 177169061
tert-butyl (3S)-3-benzoylsulfanylpyrrolidine-1-carboxylate
CID 54255265
tert-butyl 3-(benzoylcarbamoyl)pyrrolidine-1-carboxylate
CID 169094514
tert-butyl 4-(2-benzoyloxyethyl)piperidine-1-carboxylate
CID 129162455
tert-butyl (2R,3R)-3-benzoyloxy-2-prop-2-ynylpyrrolidine-1-carboxylate
CID 86662915
tert-butyl (1R,6S)-9-benzoyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxylate
CID 11558996
tert-butyl (3R,4S)-3,4-diphenylpiperidine-1-carboxylate
CID 101207420
tert-butyl 3-(1,1-diphenylethyl)pyrrolidine-1-carboxylate
CID 174192656
tert-butyl (4R)-4-hydroxy-3-methylpiperidine-1-carboxylate
CID 118535016
tert-butyl 4-(2-benzoyloxy-2,2-dideuterioethyl)piperidine-1-carboxylate
CID 155269118
tert-butyl (2R,3S)-3-benzoyloxy-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
CID 56989727

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-benzoyloxy-3-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-benzoyloxy-3-methylpiperidine-1-carboxylate (CID 129278133) is tert-butyl 4-benzoyloxy-3-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-benzoyloxy-3-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-benzoyloxy-3-methylpiperidine-1-carboxylate is CC1CN(C(=O)OC(C)(C)C)CCC1OC(=O)c1ccccc1.
What is the InChIKey of tert-butyl 4-benzoyloxy-3-methylpiperidine-1-carboxylate?
The InChIKey is HKXIYYVZZOWKLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO4/c1-13-12-19(17(21)23-18(2,3)4)11-10-15(13)22-16(20)14-8-6-5-7-9-14/h5-9,13,15H,10-12H2,1-4H3.
What are the key properties of tert-butyl 4-benzoyloxy-3-methylpiperidine-1-carboxylate?
tert-butyl 4-benzoyloxy-3-methylpiperidine-1-carboxylate has a molecular weight of 319.40 g/mol, XLogP of 3.49, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-benzoyloxy-3-methylpiperidine-1-carboxylate is sourced from PubChem (CID 129278133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).