tert-butyl 1-(4-methoxycarbonylphenyl)piperidine-4-carboxylate

C18H25NO4 — CID 146819041

IUPACtert-butyl 1-(4-methoxycarbonylphenyl)piperidine-4-carboxylate
SMILESCOC(=O)c1ccc(N2CCC(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C18H25NO4/c1-18(2,3)23-17(21)14-9-11-19(12-10-14)15-7-5-13(6-8-15)16(20)22-4/h5-8,14H,9-12H2,1-4H3
InChIKeySBRBAHXPFUPNGB-UHFFFAOYSA-N
MW319.40 g/mol
LogP3.03
Rot. Bonds3

About tert-butyl 1-(4-methoxycarbonylphenyl)piperidine-4-carboxylate

tert-butyl 1-(4-methoxycarbonylphenyl)piperidine-4-carboxylate (PubChem CID 146819041) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is tert-butyl 1-(4-methoxycarbonylphenyl)piperidine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-(4-methoxycarbonylphenyl)piperidine-4-carboxylate
PubChem CID146819041
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Nametert-butyl 1-(4-methoxycarbonylphenyl)piperidine-4-carboxylate
SMILESCOC(=O)c1ccc(N2CCC(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C18H25NO4/c1-18(2,3)23-17(21)14-9-11-19(12-10-14)15-7-5-13(6-8-15)16(20)22-4/h5-8,14H,9-12H2,1-4H3
InChIKeySBRBAHXPFUPNGB-UHFFFAOYSA-N
XLogP3.03
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 1-(4-hydroxyphenyl)piperidine-4-carboxylate
CID 69482474
tert-butyl 4-(4-hydroxypiperidin-1-yl)benzoate;ethane
CID 156645380
tert-butyl 3-[1-(4-methoxycarbonylphenyl)piperidin-4-yl]oxypyrrolidine-1-carboxylate
CID 155212132
tert-butyl 4-(4-aminopiperidin-1-yl)benzoate
CID 22557720
methyl 4-[4-(2-iodoethyl)piperidin-1-yl]benzoate
CID 125468915
tert-butyl 1-(4-aminophenyl)pyrrolidine-3-carboxylate
CID 142654201
methyl 4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]benzoate
CID 90090878
tert-butyl 1-pyridin-3-ylpiperidine-4-carboxylate
CID 21334263
methyl 5-[4-(2-methylbutan-2-yloxycarbonyl)piperidin-1-yl]pyridine-2-carboxylate
CID 166113676
methyl 1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]piperidine-4-carboxylate
CID 122442954
ethyl 1-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]piperidine-4-carboxylate
CID 121443369
methyl 3-methyl-5-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]phenyl]benzoate
CID 166135155

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-(4-methoxycarbonylphenyl)piperidine-4-carboxylate?
The IUPAC name of tert-butyl 1-(4-methoxycarbonylphenyl)piperidine-4-carboxylate (CID 146819041) is tert-butyl 1-(4-methoxycarbonylphenyl)piperidine-4-carboxylate.
What is the SMILES notation for tert-butyl 1-(4-methoxycarbonylphenyl)piperidine-4-carboxylate?
The canonical SMILES for tert-butyl 1-(4-methoxycarbonylphenyl)piperidine-4-carboxylate is COC(=O)c1ccc(N2CCC(C(=O)OC(C)(C)C)CC2)cc1.
What is the InChIKey of tert-butyl 1-(4-methoxycarbonylphenyl)piperidine-4-carboxylate?
The InChIKey is SBRBAHXPFUPNGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO4/c1-18(2,3)23-17(21)14-9-11-19(12-10-14)15-7-5-13(6-8-15)16(20)22-4/h5-8,14H,9-12H2,1-4H3.
What are the key properties of tert-butyl 1-(4-methoxycarbonylphenyl)piperidine-4-carboxylate?
tert-butyl 1-(4-methoxycarbonylphenyl)piperidine-4-carboxylate has a molecular weight of 319.40 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-(4-methoxycarbonylphenyl)piperidine-4-carboxylate is sourced from PubChem (CID 146819041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).