tert-butyl 4-[2-[4-(4-methoxyphenyl)butyl]phenoxy]piperidine-1-carboxylate

C27H37NO4 — CID 139719915

IUPACtert-butyl 4-[2-[4-(4-methoxyphenyl)butyl]phenoxy]piperidine-1-carboxylate
SMILESCOc1ccc(CCCCc2ccccc2OC2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C27H37NO4/c1-27(2,3)32-26(29)28-19-17-24(18-20-28)31-25-12-8-7-11-22(25)10-6-5-9-21-13-15-23(30-4)16-14-21/h7-8,11-16,24H,5-6,9-10,17-20H2,1-4H3
InChIKeyHDWCIZVCOKUVEE-UHFFFAOYSA-N
MW439.60 g/mol
LogP6.04
Rot. Bonds8

About tert-butyl 4-[2-[4-(4-methoxyphenyl)butyl]phenoxy]piperidine-1-carboxylate

tert-butyl 4-[2-[4-(4-methoxyphenyl)butyl]phenoxy]piperidine-1-carboxylate (PubChem CID 139719915) has the molecular formula C27H37NO4 and a molecular weight of 439.60 g/mol. Its IUPAC name is tert-butyl 4-[2-[4-(4-methoxyphenyl)butyl]phenoxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[4-(4-methoxyphenyl)butyl]phenoxy]piperidine-1-carboxylate
PubChem CID139719915
Molecular FormulaC27H37NO4
Molecular Weight439.60 g/mol
Exact Mass439.27
IUPAC Nametert-butyl 4-[2-[4-(4-methoxyphenyl)butyl]phenoxy]piperidine-1-carboxylate
SMILESCOc1ccc(CCCCc2ccccc2OC2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C27H37NO4/c1-27(2,3)32-26(29)28-19-17-24(18-20-28)31-25-12-8-7-11-22(25)10-6-5-9-21-13-15-23(30-4)16-14-21/h7-8,11-16,24H,5-6,9-10,17-20H2,1-4H3
InChIKeyHDWCIZVCOKUVEE-UHFFFAOYSA-N
XLogP6.04
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.60
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[2-[2-[4-(4-methoxyphenyl)butyl]phenoxy]ethyl]piperidine-1-carboxylate
CID 139719883
tert-butyl 4-[4-(hydroxymethyl)phenoxy]piperidine-1-carboxylate
CID 22632413
tert-butyl 4-(2-phenylmethoxyphenoxy)piperidine-1-carboxylate
CID 67313124
tert-butyl 4-[3-(4-methoxyphenyl)propanoylamino]piperidine-1-carboxylate
CID 51124373
tert-butyl 4-[3-[(4-chlorophenyl)methyl]-2-fluorophenoxy]piperidine-1-carboxylate
CID 167388679
2-[2-methoxy-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenyl]acetic acid
CID 18914169
tert-butyl 4-[2-[(4-chloro-2-fluorophenyl)methyl]phenoxy]piperidine-1-carboxylate
CID 167388812
tert-butyl 4-[5-methoxy-2-[[2-[(4-methoxybenzoyl)amino]phenyl]carbamoyl]phenoxy]piperidine-1-carboxylate
CID 91306872
tert-butyl 4-[2-(2-methoxyphenyl)ethyl-methylcarbamoyl]piperidine-1-carboxylate
CID 110626925
tert-butyl 4-[2-(7-oxooctylamino)phenoxy]piperidine-1-carboxylate
CID 54060976
2-methoxy-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxybenzoic acid
CID 10545874
tert-butyl 4-[[1-(4-methoxyphenyl)propan-2-ylamino]methyl]piperidine-1-carboxylate
CID 18352986

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[4-(4-methoxyphenyl)butyl]phenoxy]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[4-(4-methoxyphenyl)butyl]phenoxy]piperidine-1-carboxylate (CID 139719915) is tert-butyl 4-[2-[4-(4-methoxyphenyl)butyl]phenoxy]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[4-(4-methoxyphenyl)butyl]phenoxy]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[4-(4-methoxyphenyl)butyl]phenoxy]piperidine-1-carboxylate is COc1ccc(CCCCc2ccccc2OC2CCN(C(=O)OC(C)(C)C)CC2)cc1.
What is the InChIKey of tert-butyl 4-[2-[4-(4-methoxyphenyl)butyl]phenoxy]piperidine-1-carboxylate?
The InChIKey is HDWCIZVCOKUVEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37NO4/c1-27(2,3)32-26(29)28-19-17-24(18-20-28)31-25-12-8-7-11-22(25)10-6-5-9-21-13-15-23(30-4)16-14-21/h7-8,11-16,24H,5-6,9-10,17-20H2,1-4H3.
What are the key properties of tert-butyl 4-[2-[4-(4-methoxyphenyl)butyl]phenoxy]piperidine-1-carboxylate?
tert-butyl 4-[2-[4-(4-methoxyphenyl)butyl]phenoxy]piperidine-1-carboxylate has a molecular weight of 439.60 g/mol, XLogP of 6.04, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[4-(4-methoxyphenyl)butyl]phenoxy]piperidine-1-carboxylate is sourced from PubChem (CID 139719915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).