tert-butyl 4-[(2-phenylmethoxyphenyl)methyl]piperidine-1-carboxylate;bis(1-[ethoxy(ethyl)phosphoryl]oxyethane);4-[(2-phenylmethoxyphenyl)methyl]piperidine

C55H84N2O10P2 — CID 159371537

IUPACtert-butyl 4-[(2-phenylmethoxyphenyl)methyl]piperidine-1-carboxylate;bis(1-[ethoxy(ethyl)phosphoryl]oxyethane);4-[(2-phenylmethoxyphenyl)methyl]piperidine
SMILESCC(C)(C)OC(=O)N1CCC(Cc2ccccc2OCc2ccccc2)CC1.CCOP(=O)(CC)OCC.CCOP(=O)(CC)OCC.c1ccc(COc2ccccc2CC2CCNCC2)cc1
InChIInChI=1S/C24H31NO3.C19H23NO.2C6H15O3P/c1-24(2,3)28-23(26)25-15-13-19(14-16-25)17-21-11-7-8-12-22(21)27-18-20-9-5-4-6-10-20;1-2-6-17(7-3-1)15-21-19-9-5-4-8-18(19)14-16-10-12-20-13-11-16;2*1-4-8-10(7,6-3)9-5-2/h4-12,19H,13-18H2,1-3H3;1-9,16,20H,10-15H2;2*4-6H2,1-3H3
InChIKeyLJUQAXZMTZSVTI-UHFFFAOYSA-N
MW995.23 g/mol
LogP13.81
Rot. Bonds20

About tert-butyl 4-[(2-phenylmethoxyphenyl)methyl]piperidine-1-carboxylate;bis(1-[ethoxy(ethyl)phosphoryl]oxyethane);4-[(2-phenylmethoxyphenyl)methyl]piperidine

tert-butyl 4-[(2-phenylmethoxyphenyl)methyl]piperidine-1-carboxylate;bis(1-[ethoxy(ethyl)phosphoryl]oxyethane);4-[(2-phenylmethoxyphenyl)methyl]piperidine (PubChem CID 159371537) has the molecular formula C55H84N2O10P2 and a molecular weight of 995.23 g/mol. Its IUPAC name is tert-butyl 4-[(2-phenylmethoxyphenyl)methyl]piperidine-1-carboxylate;bis(1-[ethoxy(ethyl)phosphoryl]oxyethane);4-[(2-phenylmethoxyphenyl)methyl]piperidine.

Molecular Properties

Compound Nametert-butyl 4-[(2-phenylmethoxyphenyl)methyl]piperidine-1-carboxylate;bis(1-[ethoxy(ethyl)phosphoryl]oxyethane);4-[(2-phenylmethoxyphenyl)methyl]piperidine
PubChem CID159371537
Molecular FormulaC55H84N2O10P2
Molecular Weight995.23 g/mol
Exact Mass994.56
IUPAC Nametert-butyl 4-[(2-phenylmethoxyphenyl)methyl]piperidine-1-carboxylate;bis(1-[ethoxy(ethyl)phosphoryl]oxyethane);4-[(2-phenylmethoxyphenyl)methyl]piperidine
SMILESCC(C)(C)OC(=O)N1CCC(Cc2ccccc2OCc2ccccc2)CC1.CCOP(=O)(CC)OCC.CCOP(=O)(CC)OCC.c1ccc(COc2ccccc2CC2CCNCC2)cc1
InChIInChI=1S/C24H31NO3.C19H23NO.2C6H15O3P/c1-24(2,3)28-23(26)25-15-13-19(14-16-25)17-21-11-7-8-12-22(21)27-18-20-9-5-4-6-10-20;1-2-6-17(7-3-1)15-21-19-9-5-4-8-18(19)14-16-10-12-20-13-11-16;2*1-4-8-10(7,6-3)9-5-2/h4-12,19H,13-18H2,1-3H3;1-9,16,20H,10-15H2;2*4-6H2,1-3H3
InChIKeyLJUQAXZMTZSVTI-UHFFFAOYSA-N
XLogP13.81
TPSA131.09 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500995.23
LogP ≤ 513.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-(2-phenylmethoxyphenoxy)piperidine-1-carboxylate
CID 67313124
tert-butyl 4-[(5-phenylmethoxy-2-pyridinyl)methyl]piperidine-1-carboxylate
CID 171082980
tert-butyl 4-[hydroxy-(2-phenylmethoxyphenyl)methyl]piperidine-1-carboxylate
CID 134346134
2-phenylmethoxy-6-(piperidin-4-ylmethyl)phenol
CID 117479063
tert-butyl 4-(2-phenylethyl)piperidine-1-carboxylate
CID 58041388
tert-butyl formate;tert-butyl 4-[2-(6-oxo-5-phenylmethoxy-1H-pyrimidin-2-yl)ethyl]piperidine-1-carboxylate
CID 174627883
benzyl N-(2-piperidin-4-ylpropan-2-yl)carbamate;tert-butyl 4-[2-(phenylmethoxycarbonylamino)propan-2-yl]piperidine-1-carboxylate
CID 157460194
tert-butyl 4-[(2,6-dichloro-4-phenylmethoxyphenoxy)methyl]piperidine-1-carboxylate
CID 58758910
tert-butyl 4-[[4-[methyl(methylsulfonyl)amino]phenyl]methyl]piperidine-1-carboxylate;N-methyl-N-[4-(piperidin-4-ylmethyl)phenyl]methanesulfonamide;hydrochloride
CID 161236595
4-[2-(2-phenylmethoxyphenyl)ethyl]piperidine
CID 142656770
CID 169431280
CID 169431280
benzyl 4-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propyl]piperazine-1-carboxylate
CID 166066109

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2-phenylmethoxyphenyl)methyl]piperidine-1-carboxylate;bis(1-[ethoxy(ethyl)phosphoryl]oxyethane);4-[(2-phenylmethoxyphenyl)methyl]piperidine?
The IUPAC name of tert-butyl 4-[(2-phenylmethoxyphenyl)methyl]piperidine-1-carboxylate;bis(1-[ethoxy(ethyl)phosphoryl]oxyethane);4-[(2-phenylmethoxyphenyl)methyl]piperidine (CID 159371537) is tert-butyl 4-[(2-phenylmethoxyphenyl)methyl]piperidine-1-carboxylate;bis(1-[ethoxy(ethyl)phosphoryl]oxyethane);4-[(2-phenylmethoxyphenyl)methyl]piperidine.
What is the SMILES notation for tert-butyl 4-[(2-phenylmethoxyphenyl)methyl]piperidine-1-carboxylate;bis(1-[ethoxy(ethyl)phosphoryl]oxyethane);4-[(2-phenylmethoxyphenyl)methyl]piperidine?
The canonical SMILES for tert-butyl 4-[(2-phenylmethoxyphenyl)methyl]piperidine-1-carboxylate;bis(1-[ethoxy(ethyl)phosphoryl]oxyethane);4-[(2-phenylmethoxyphenyl)methyl]piperidine is CC(C)(C)OC(=O)N1CCC(Cc2ccccc2OCc2ccccc2)CC1.CCOP(=O)(CC)OCC.CCOP(=O)(CC)OCC.c1ccc(COc2ccccc2CC2CCNCC2)cc1.
What is the InChIKey of tert-butyl 4-[(2-phenylmethoxyphenyl)methyl]piperidine-1-carboxylate;bis(1-[ethoxy(ethyl)phosphoryl]oxyethane);4-[(2-phenylmethoxyphenyl)methyl]piperidine?
The InChIKey is LJUQAXZMTZSVTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO3.C19H23NO.2C6H15O3P/c1-24(2,3)28-23(26)25-15-13-19(14-16-25)17-21-11-7-8-12-22(21)27-18-20-9-5-4-6-10-20;1-2-6-17(7-3-1)15-21-19-9-5-4-8-18(19)14-16-10-12-20-13-11-16;2*1-4-8-10(7,6-3)9-5-2/h4-12,19H,13-18H2,1-3H3;1-9,16,20H,10-15H2;2*4-6H2,1-3H3.
What are the key properties of tert-butyl 4-[(2-phenylmethoxyphenyl)methyl]piperidine-1-carboxylate;bis(1-[ethoxy(ethyl)phosphoryl]oxyethane);4-[(2-phenylmethoxyphenyl)methyl]piperidine?
tert-butyl 4-[(2-phenylmethoxyphenyl)methyl]piperidine-1-carboxylate;bis(1-[ethoxy(ethyl)phosphoryl]oxyethane);4-[(2-phenylmethoxyphenyl)methyl]piperidine has a molecular weight of 995.23 g/mol, XLogP of 13.81, 20 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2-phenylmethoxyphenyl)methyl]piperidine-1-carboxylate;bis(1-[ethoxy(ethyl)phosphoryl]oxyethane);4-[(2-phenylmethoxyphenyl)methyl]piperidine is sourced from PubChem (CID 159371537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).