benzyl N-[4-(3-phenylmethoxyphenyl)piperidin-3-yl]carbamate;tert-butyl formate

C31H38N2O5 — CID 174609199

IUPACbenzyl N-[4-(3-phenylmethoxyphenyl)piperidin-3-yl]carbamate;tert-butyl formate
SMILESCC(C)(C)OC=O.O=C(NC1CNCCC1c1cccc(OCc2ccccc2)c1)OCc1ccccc1
InChIInChI=1S/C26H28N2O3.C5H10O2/c29-26(31-19-21-10-5-2-6-11-21)28-25-17-27-15-14-24(25)22-12-7-13-23(16-22)30-18-20-8-3-1-4-9-20;1-5(2,3)7-4-6/h1-13,16,24-25,27H,14-15,17-19H2,(H,28,29);4H,1-3H3
InChIKeyGMVPDEUCMJEDRU-UHFFFAOYSA-N
MW518.65 g/mol
LogP5.60
Rot. Bonds8

About benzyl N-[4-(3-phenylmethoxyphenyl)piperidin-3-yl]carbamate;tert-butyl formate

benzyl N-[4-(3-phenylmethoxyphenyl)piperidin-3-yl]carbamate;tert-butyl formate (PubChem CID 174609199) has the molecular formula C31H38N2O5 and a molecular weight of 518.65 g/mol. Its IUPAC name is benzyl N-[4-(3-phenylmethoxyphenyl)piperidin-3-yl]carbamate;tert-butyl formate.

Molecular Properties

Compound Namebenzyl N-[4-(3-phenylmethoxyphenyl)piperidin-3-yl]carbamate;tert-butyl formate
PubChem CID174609199
Molecular FormulaC31H38N2O5
Molecular Weight518.65 g/mol
Exact Mass518.28
IUPAC Namebenzyl N-[4-(3-phenylmethoxyphenyl)piperidin-3-yl]carbamate;tert-butyl formate
SMILESCC(C)(C)OC=O.O=C(NC1CNCCC1c1cccc(OCc2ccccc2)c1)OCc1ccccc1
InChIInChI=1S/C26H28N2O3.C5H10O2/c29-26(31-19-21-10-5-2-6-11-21)28-25-17-27-15-14-24(25)22-12-7-13-23(16-22)30-18-20-8-3-1-4-9-20;1-5(2,3)7-4-6/h1-13,16,24-25,27H,14-15,17-19H2,(H,28,29);4H,1-3H3
InChIKeyGMVPDEUCMJEDRU-UHFFFAOYSA-N
XLogP5.60
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.65
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[(3S,4R)-4-methylpiperidin-3-yl]carbamate
CID 97357162
benzyl N-[(3S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate
CID 86648783
tert-butyl formate;N-ethyl-4-phenylpiperidin-3-amine
CID 174609114
benzyl N-[(4R)-4-(2,4,5-trifluorophenyl)piperidin-3-yl]carbamate
CID 70324406
benzyl N-[(3S,4R)-3-aminopiperidin-4-yl]carbamate
CID 118048951
tert-butyl (3R,4R)-3-(phenylmethoxycarbonylamino)-4-(3-phenylphenyl)piperidine-1-carboxylate
CID 67330754
benzyl N-[2-oxo-2-(2-piperidin-4-ylethylamino)ethyl]carbamate;tert-butyl formate
CID 174578765
benzyl N-(3-azabicyclo[4.1.0]heptan-7-yl)carbamate
CID 117045629
[(1S,3R,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)cyclohexyl] formate
CID 87623364
(3-phenylmethoxyphenyl)methyl (2S,6R)-2,6-dimethylpiperazine-1-carboxylate
CID 69142437
methyl (2S,5R)-5-(3-phenylmethoxyphenyl)pyrrolidine-2-carboxylate
CID 59468954
tert-butyl N-[(3R)-4-[4-(hydroxymethyl)phenyl]piperidin-3-yl]carbamate
CID 134359003

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-(3-phenylmethoxyphenyl)piperidin-3-yl]carbamate;tert-butyl formate?
The IUPAC name of benzyl N-[4-(3-phenylmethoxyphenyl)piperidin-3-yl]carbamate;tert-butyl formate (CID 174609199) is benzyl N-[4-(3-phenylmethoxyphenyl)piperidin-3-yl]carbamate;tert-butyl formate.
What is the SMILES notation for benzyl N-[4-(3-phenylmethoxyphenyl)piperidin-3-yl]carbamate;tert-butyl formate?
The canonical SMILES for benzyl N-[4-(3-phenylmethoxyphenyl)piperidin-3-yl]carbamate;tert-butyl formate is CC(C)(C)OC=O.O=C(NC1CNCCC1c1cccc(OCc2ccccc2)c1)OCc1ccccc1.
What is the InChIKey of benzyl N-[4-(3-phenylmethoxyphenyl)piperidin-3-yl]carbamate;tert-butyl formate?
The InChIKey is GMVPDEUCMJEDRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O3.C5H10O2/c29-26(31-19-21-10-5-2-6-11-21)28-25-17-27-15-14-24(25)22-12-7-13-23(16-22)30-18-20-8-3-1-4-9-20;1-5(2,3)7-4-6/h1-13,16,24-25,27H,14-15,17-19H2,(H,28,29);4H,1-3H3.
What are the key properties of benzyl N-[4-(3-phenylmethoxyphenyl)piperidin-3-yl]carbamate;tert-butyl formate?
benzyl N-[4-(3-phenylmethoxyphenyl)piperidin-3-yl]carbamate;tert-butyl formate has a molecular weight of 518.65 g/mol, XLogP of 5.60, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-(3-phenylmethoxyphenyl)piperidin-3-yl]carbamate;tert-butyl formate is sourced from PubChem (CID 174609199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).