tert-butyl [[3-[3-(4-chlorophenoxy)phenyl]cyclobutyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate

C26H32ClNO6 — CID 23192883

IUPACtert-butyl [[3-[3-(4-chlorophenoxy)phenyl]cyclobutyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate
SMILESCC(C)(C)OC(=O)ON(C(=O)OC(C)(C)C)C1CC(c2cccc(Oc3ccc(Cl)cc3)c2)C1
InChIInChI=1S/C26H32ClNO6/c1-25(2,3)32-23(29)28(34-24(30)33-26(4,5)6)20-14-18(15-20)17-8-7-9-22(16-17)31-21-12-10-19(27)11-13-21/h7-13,16,18,20H,14-15H2,1-6H3
InChIKeyRNTAIMIBNPEZKD-UHFFFAOYSA-N
MW490.00 g/mol
LogP7.48
Rot. Bonds4

About tert-butyl [[3-[3-(4-chlorophenoxy)phenyl]cyclobutyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate

tert-butyl [[3-[3-(4-chlorophenoxy)phenyl]cyclobutyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate (PubChem CID 23192883) has the molecular formula C26H32ClNO6 and a molecular weight of 490.00 g/mol. Its IUPAC name is tert-butyl [[3-[3-(4-chlorophenoxy)phenyl]cyclobutyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate.

Molecular Properties

Compound Nametert-butyl [[3-[3-(4-chlorophenoxy)phenyl]cyclobutyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate
PubChem CID23192883
Molecular FormulaC26H32ClNO6
Molecular Weight490.00 g/mol
Exact Mass489.19
IUPAC Nametert-butyl [[3-[3-(4-chlorophenoxy)phenyl]cyclobutyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate
SMILESCC(C)(C)OC(=O)ON(C(=O)OC(C)(C)C)C1CC(c2cccc(Oc3ccc(Cl)cc3)c2)C1
InChIInChI=1S/C26H32ClNO6/c1-25(2,3)32-23(29)28(34-24(30)33-26(4,5)6)20-14-18(15-20)17-8-7-9-22(16-17)31-21-12-10-19(27)11-13-21/h7-13,16,18,20H,14-15H2,1-6H3
InChIKeyRNTAIMIBNPEZKD-UHFFFAOYSA-N
XLogP7.48
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.00
LogP ≤ 57.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-amino-5-(3-chlorophenoxy)phenyl]-N-methylcarbamate
CID 174595657
tert-butyl N-[1-[5-[3-(3,5-dichlorophenyl)phenoxy]-2-pyridinyl]piperidin-4-yl]-N-methylcarbamate
CID 175113304
cis-tert-butyl (1R,2S)-2-(3-chlorophenyl)cyclopropane-1-carboxylate
CID 102520338
tert-butyl N-[[3-(3-methoxyphenyl)cyclobutyl]amino]carbamate
CID 107237136
tert-butyl 4-[3-(4-chlorophenoxy)phenyl]-5-oxo-4,4a,6,8-tetrahydro-1H-pyrazolo[5,4-b][1,7]naphthyridine-7-carboxylate
CID 91408278
tert-butyl (1R)-2-(4-chlorophenyl)cyclopropane-1-carboxylate
CID 70794725
2-methoxyethyl (4S)-4-[3-(4-chlorophenoxy)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7796996
tert-butyl N-[[7-[3-(2-hydroxyethoxy)phenyl]-3-bicyclo[3.3.1]nonanyl]methyl]carbamate
CID 138666601
tert-butyl 3-(3-methoxyphenyl)azetidine-1-carboxylate
CID 171716686
tert-butyl 4-[3-(dimethylcarbamoyloxy)phenyl]piperidine-1-carboxylate
CID 140761652
tert-butyl N-[2-[[3-(4-chlorophenyl)cyclobutyl]amino]-2-oxoethyl]-N-propan-2-ylcarbamate
CID 166332739
(5S)-3-methyl-5-(3-phenoxyphenyl)cyclohex-2-en-1-one
CID 139074788

Frequently Asked Questions

What is the IUPAC name of tert-butyl [[3-[3-(4-chlorophenoxy)phenyl]cyclobutyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate?
The IUPAC name of tert-butyl [[3-[3-(4-chlorophenoxy)phenyl]cyclobutyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate (CID 23192883) is tert-butyl [[3-[3-(4-chlorophenoxy)phenyl]cyclobutyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate.
What is the SMILES notation for tert-butyl [[3-[3-(4-chlorophenoxy)phenyl]cyclobutyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate?
The canonical SMILES for tert-butyl [[3-[3-(4-chlorophenoxy)phenyl]cyclobutyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate is CC(C)(C)OC(=O)ON(C(=O)OC(C)(C)C)C1CC(c2cccc(Oc3ccc(Cl)cc3)c2)C1.
What is the InChIKey of tert-butyl [[3-[3-(4-chlorophenoxy)phenyl]cyclobutyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate?
The InChIKey is RNTAIMIBNPEZKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClNO6/c1-25(2,3)32-23(29)28(34-24(30)33-26(4,5)6)20-14-18(15-20)17-8-7-9-22(16-17)31-21-12-10-19(27)11-13-21/h7-13,16,18,20H,14-15H2,1-6H3.
What are the key properties of tert-butyl [[3-[3-(4-chlorophenoxy)phenyl]cyclobutyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate?
tert-butyl [[3-[3-(4-chlorophenoxy)phenyl]cyclobutyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate has a molecular weight of 490.00 g/mol, XLogP of 7.48, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [[3-[3-(4-chlorophenoxy)phenyl]cyclobutyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate is sourced from PubChem (CID 23192883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).