tert-butyl 4-[(4-propan-2-ylphenoxy)methyl]piperidine-1-carboxylate

C20H31NO3 — CID 58790148

IUPACtert-butyl 4-[(4-propan-2-ylphenoxy)methyl]piperidine-1-carboxylate
SMILESCC(C)c1ccc(OCC2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C20H31NO3/c1-15(2)17-6-8-18(9-7-17)23-14-16-10-12-21(13-11-16)19(22)24-20(3,4)5/h6-9,15-16H,10-14H2,1-5H3
InChIKeyKZRPHPCUNUQOAT-UHFFFAOYSA-N
MW333.47 g/mol
LogP4.84
Rot. Bonds4

About tert-butyl 4-[(4-propan-2-ylphenoxy)methyl]piperidine-1-carboxylate

tert-butyl 4-[(4-propan-2-ylphenoxy)methyl]piperidine-1-carboxylate (PubChem CID 58790148) has the molecular formula C20H31NO3 and a molecular weight of 333.47 g/mol. Its IUPAC name is tert-butyl 4-[(4-propan-2-ylphenoxy)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(4-propan-2-ylphenoxy)methyl]piperidine-1-carboxylate
PubChem CID58790148
Molecular FormulaC20H31NO3
Molecular Weight333.47 g/mol
Exact Mass333.23
IUPAC Nametert-butyl 4-[(4-propan-2-ylphenoxy)methyl]piperidine-1-carboxylate
SMILESCC(C)c1ccc(OCC2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C20H31NO3/c1-15(2)17-6-8-18(9-7-17)23-14-16-10-12-21(13-11-16)19(22)24-20(3,4)5/h6-9,15-16H,10-14H2,1-5H3
InChIKeyKZRPHPCUNUQOAT-UHFFFAOYSA-N
XLogP4.84
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.47
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]-4-propan-2-ylbenzoic acid
CID 165416509
(2S)-2-[(5R)-4,5-dihydro-1,2-oxazol-5-yl]-2-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]phenyl]acetic acid
CID 67644920
tert-butyl 4-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]piperidine-1-carboxylate
CID 90815171
4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]phthalic acid
CID 134579774
2-chloro-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]benzoic acid
CID 175684084
tert-butyl 4-[(3-hydroxyphenoxy)methyl]piperidine-1-carboxylate
CID 59526855
tert-butyl 4-[(4-amino-3-fluorophenoxy)methyl]piperidine-1-carboxylate
CID 164576765
tert-butyl 3-[[4-(2-fluoroethoxy)phenoxy]methyl]pyrrolidine-1-carboxylate
CID 155373878
tert-butyl 4-[[1-(4-methoxyphenyl)ethylamino]methyl]piperidine-1-carboxylate
CID 113250404
2-methoxy-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]benzoic acid
CID 22914678
tert-butyl 4-[2-amino-1-(4-propan-2-ylphenyl)ethyl]piperidine-1-carboxylate
CID 112538815
tert-butyl 4-[(2-chlorophenoxy)methyl]piperidine-1-carboxylate
CID 154662433

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(4-propan-2-ylphenoxy)methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(4-propan-2-ylphenoxy)methyl]piperidine-1-carboxylate (CID 58790148) is tert-butyl 4-[(4-propan-2-ylphenoxy)methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(4-propan-2-ylphenoxy)methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(4-propan-2-ylphenoxy)methyl]piperidine-1-carboxylate is CC(C)c1ccc(OCC2CCN(C(=O)OC(C)(C)C)CC2)cc1.
What is the InChIKey of tert-butyl 4-[(4-propan-2-ylphenoxy)methyl]piperidine-1-carboxylate?
The InChIKey is KZRPHPCUNUQOAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO3/c1-15(2)17-6-8-18(9-7-17)23-14-16-10-12-21(13-11-16)19(22)24-20(3,4)5/h6-9,15-16H,10-14H2,1-5H3.
What are the key properties of tert-butyl 4-[(4-propan-2-ylphenoxy)methyl]piperidine-1-carboxylate?
tert-butyl 4-[(4-propan-2-ylphenoxy)methyl]piperidine-1-carboxylate has a molecular weight of 333.47 g/mol, XLogP of 4.84, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(4-propan-2-ylphenoxy)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 58790148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).