3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate

C28H36NO7- — CID 22127405

IUPAC3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)COC1CN(C(=O)[O-])CCC1c1ccc(OCCCOCc2ccccc2)cc1
InChIInChI=1S/C28H37NO7/c1-28(2,3)36-26(30)20-35-25-18-29(27(31)32)15-14-24(25)22-10-12-23(13-11-22)34-17-7-16-33-19-21-8-5-4-6-9-21/h4-6,8-13,24-25H,7,14-20H2,1-3H3,(H,31,32)/p-1
InChIKeyBARMMNVBQYMEJS-UHFFFAOYSA-M
MW498.60 g/mol
LogP3.53
Rot. Bonds11

About 3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate

3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate (PubChem CID 22127405) has the molecular formula C28H36NO7- and a molecular weight of 498.60 g/mol. Its IUPAC name is 3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate
PubChem CID22127405
Molecular FormulaC28H36NO7-
Molecular Weight498.60 g/mol
Exact Mass498.25
IUPAC Name3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)COC1CN(C(=O)[O-])CCC1c1ccc(OCCCOCc2ccccc2)cc1
InChIInChI=1S/C28H37NO7/c1-28(2,3)36-26(30)20-35-25-18-29(27(31)32)15-14-24(25)22-10-12-23(13-11-22)34-17-7-16-33-19-21-8-5-4-6-9-21/h4-6,8-13,24-25H,7,14-20H2,1-3H3,(H,31,32)/p-1
InChIKeyBARMMNVBQYMEJS-UHFFFAOYSA-M
XLogP3.53
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.60
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-[[4-(bromomethyl)phenyl]methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate
CID 54514912
4-[4-(3-phenylmethoxypropoxy)phenyl]-3-[[6-(2-trimethylsilylethoxymethoxy)naphthalen-2-yl]methoxy]piperidine-1-carboxylate
CID 22128128
tert-butyl 3-(naphthalen-2-ylmethoxy)-4-[4-(4-phenylmethoxybutoxy)phenyl]piperidine-1-carboxylate
CID 54446458
3-[(8-hydroxynaphthalen-2-yl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate
CID 22128644
3-(naphthalen-2-ylmethoxy)-4-[4-(2-phenylmethoxyethoxy)phenyl]piperidine-1-carboxylate
CID 22128190
4-[4-(3-phenylmethoxypropoxy)phenyl]-3-(1,2,3,4-tetrahydroquinolin-7-ylmethoxy)piperidine-1-carboxylate
CID 22128788
3-[(4-carboxyphenyl)methoxy]-5-hydroxy-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate
CID 22127304
3-[[7-[(dimethylamino)methyl]naphthalen-2-yl]methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylic acid
CID 22128195
3-[(3-chloro-4-methoxyphenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylic acid
CID 22126695
tert-butyl 3,5-bis[(4-chlorophenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate
CID 76635115
tert-butyl 4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[2-[N-(3-methoxypropyl)anilino]-2-oxoethoxy]piperidine-1-carboxylate
CID 68503007
tert-butyl 3-[2-[2-(hydroxymethyl)phenoxy]ethoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate
CID 68501214

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate?
The IUPAC name of 3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate (CID 22127405) is 3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate.
What is the SMILES notation for 3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate?
The canonical SMILES for 3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)COC1CN(C(=O)[O-])CCC1c1ccc(OCCCOCc2ccccc2)cc1.
What is the InChIKey of 3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate?
The InChIKey is BARMMNVBQYMEJS-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H37NO7/c1-28(2,3)36-26(30)20-35-25-18-29(27(31)32)15-14-24(25)22-10-12-23(13-11-22)34-17-7-16-33-19-21-8-5-4-6-9-21/h4-6,8-13,24-25H,7,14-20H2,1-3H3,(H,31,32)/p-1.
What are the key properties of 3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate?
3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate has a molecular weight of 498.60 g/mol, XLogP of 3.53, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 22127405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).