tert-butyl 2-[(3-phenylmethoxyphenyl)methyl]piperidine-1-carboxylate

C24H31NO3 — CID 138481057

IUPACtert-butyl 2-[(3-phenylmethoxyphenyl)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC1Cc1cccc(OCc2ccccc2)c1
InChIInChI=1S/C24H31NO3/c1-24(2,3)28-23(26)25-15-8-7-13-21(25)16-20-12-9-14-22(17-20)27-18-19-10-5-4-6-11-19/h4-6,9-12,14,17,21H,7-8,13,15-16,18H2,1-3H3
InChIKeyMZEUYDJUPFOYMO-UHFFFAOYSA-N
MW381.52 g/mol
LogP5.60
Rot. Bonds5

About tert-butyl 2-[(3-phenylmethoxyphenyl)methyl]piperidine-1-carboxylate

tert-butyl 2-[(3-phenylmethoxyphenyl)methyl]piperidine-1-carboxylate (PubChem CID 138481057) has the molecular formula C24H31NO3 and a molecular weight of 381.52 g/mol. Its IUPAC name is tert-butyl 2-[(3-phenylmethoxyphenyl)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(3-phenylmethoxyphenyl)methyl]piperidine-1-carboxylate
PubChem CID138481057
Molecular FormulaC24H31NO3
Molecular Weight381.52 g/mol
Exact Mass381.23
IUPAC Nametert-butyl 2-[(3-phenylmethoxyphenyl)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC1Cc1cccc(OCc2ccccc2)c1
InChIInChI=1S/C24H31NO3/c1-24(2,3)28-23(26)25-15-8-7-13-21(25)16-20-12-9-14-22(17-20)27-18-19-10-5-4-6-11-19/h4-6,9-12,14,17,21H,7-8,13,15-16,18H2,1-3H3
InChIKeyMZEUYDJUPFOYMO-UHFFFAOYSA-N
XLogP5.60
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.52
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (2S)-2-benzylpiperidine-1-carboxylate
CID 94006022
tert-butyl (2R)-2-benzylpiperidine-1-carboxylate
CID 67726841
tert-butyl (2S)-2-[(4-phenylmethoxyphenoxy)methyl]pyrrolidine-1-carboxylate
CID 68999596
tert-butyl (2S)-2-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxylate
CID 50905469
tert-butyl 4-[(3-phenylmethoxyphenyl)methoxy]piperidine-1-carboxylate
CID 171082503
benzyl 2-[(4-methylphenyl)methyl]piperidine-1-carboxylate
CID 101478635
2-O-benzyl 1-O-tert-butyl (2R)-piperidine-1,2-dicarboxylate
CID 58030139
tert-butyl (2R)-2-[2-[3-(trifluoromethyl)phenoxy]ethyl]piperidine-1-carboxylate
CID 86327071
tert-butyl 3-(3-phenylmethoxyphenyl)azetidine-1-carboxylate
CID 71463776
tert-butyl (2S)-2-[[methyl(phenylmethoxycarbonyl)amino]methyl]pyrrolidine-1-carboxylate
CID 168883355
tert-butyl 2-[(4-phenoxyphenoxy)methyl]pyrrolidine-1-carboxylate
CID 69003420
tert-butyl 2-[[[2-[3-(difluoromethoxy)phenyl]acetyl]amino]methyl]piperidine-1-carboxylate
CID 86897558

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3-phenylmethoxyphenyl)methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(3-phenylmethoxyphenyl)methyl]piperidine-1-carboxylate (CID 138481057) is tert-butyl 2-[(3-phenylmethoxyphenyl)methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(3-phenylmethoxyphenyl)methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(3-phenylmethoxyphenyl)methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCCC1Cc1cccc(OCc2ccccc2)c1.
What is the InChIKey of tert-butyl 2-[(3-phenylmethoxyphenyl)methyl]piperidine-1-carboxylate?
The InChIKey is MZEUYDJUPFOYMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO3/c1-24(2,3)28-23(26)25-15-8-7-13-21(25)16-20-12-9-14-22(17-20)27-18-19-10-5-4-6-11-19/h4-6,9-12,14,17,21H,7-8,13,15-16,18H2,1-3H3.
What are the key properties of tert-butyl 2-[(3-phenylmethoxyphenyl)methyl]piperidine-1-carboxylate?
tert-butyl 2-[(3-phenylmethoxyphenyl)methyl]piperidine-1-carboxylate has a molecular weight of 381.52 g/mol, XLogP of 5.60, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3-phenylmethoxyphenyl)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 138481057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).