tert-butyl N-[2-(3-chloro-4,5-dimethoxyphenoxy)ethyl]carbamate

C15H22ClNO5 — CID 142702396

IUPACtert-butyl N-[2-(3-chloro-4,5-dimethoxyphenoxy)ethyl]carbamate
SMILESCOc1cc(OCCNC(=O)OC(C)(C)C)cc(Cl)c1OC
InChIInChI=1S/C15H22ClNO5/c1-15(2,3)22-14(18)17-6-7-21-10-8-11(16)13(20-5)12(9-10)19-4/h8-9H,6-7H2,1-5H3,(H,17,18)
InChIKeyJBCRTNYPTAXLCA-UHFFFAOYSA-N
MW331.80 g/mol
LogP3.26
Rot. Bonds6

About tert-butyl N-[2-(3-chloro-4,5-dimethoxyphenoxy)ethyl]carbamate

tert-butyl N-[2-(3-chloro-4,5-dimethoxyphenoxy)ethyl]carbamate (PubChem CID 142702396) has the molecular formula C15H22ClNO5 and a molecular weight of 331.80 g/mol. Its IUPAC name is tert-butyl N-[2-(3-chloro-4,5-dimethoxyphenoxy)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(3-chloro-4,5-dimethoxyphenoxy)ethyl]carbamate
PubChem CID142702396
Molecular FormulaC15H22ClNO5
Molecular Weight331.80 g/mol
Exact Mass331.12
IUPAC Nametert-butyl N-[2-(3-chloro-4,5-dimethoxyphenoxy)ethyl]carbamate
SMILESCOc1cc(OCCNC(=O)OC(C)(C)C)cc(Cl)c1OC
InChIInChI=1S/C15H22ClNO5/c1-15(2,3)22-14(18)17-6-7-21-10-8-11(16)13(20-5)12(9-10)19-4/h8-9H,6-7H2,1-5H3,(H,17,18)
InChIKeyJBCRTNYPTAXLCA-UHFFFAOYSA-N
XLogP3.26
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.80
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-(4-amino-3-chlorophenoxy)ethyl]carbamate
CID 134180761
dimethyl 5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzene-1,3-dicarboxylate
CID 58604122
tert-butyl N-[3-(4-amino-3-methoxyphenoxy)propyl]carbamate
CID 164576734
tert-butyl N-[2-(4-formyl-2-methoxy-6-methylphenoxy)ethyl]carbamate
CID 163564266
tert-butyl N-[2-[4-(4-methoxyphenyl)phenoxy]ethyl]carbamate
CID 139950407
methyl 3-hydroxy-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoate
CID 11324372
tert-butyl N-[2-(4-formyl-2-iodo-6-methoxyphenoxy)ethyl]carbamate
CID 126622091
dimethyl 5-[2-[[3-[2-[3,5-bis(methoxycarbonyl)phenoxy]ethylcarbamoyl]-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoyl]amino]ethoxy]benzene-1,3-dicarboxylate
CID 102004963
tert-butyl N-[3-(5-chloro-2,4-dimethoxyanilino)propyl]carbamate
CID 103821609
N-methyl-2-(3,4,5-trimethoxyphenoxy)ethanamine
CID 14053540
tert-butyl N-[2-(6-chloropyrimidin-4-yl)oxyethyl]carbamate
CID 175662867
tert-butyl N-[2-(3-bromo-5-iodophenoxy)ethyl]carbamate
CID 175686769

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(3-chloro-4,5-dimethoxyphenoxy)ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(3-chloro-4,5-dimethoxyphenoxy)ethyl]carbamate (CID 142702396) is tert-butyl N-[2-(3-chloro-4,5-dimethoxyphenoxy)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(3-chloro-4,5-dimethoxyphenoxy)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(3-chloro-4,5-dimethoxyphenoxy)ethyl]carbamate is COc1cc(OCCNC(=O)OC(C)(C)C)cc(Cl)c1OC.
What is the InChIKey of tert-butyl N-[2-(3-chloro-4,5-dimethoxyphenoxy)ethyl]carbamate?
The InChIKey is JBCRTNYPTAXLCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNO5/c1-15(2,3)22-14(18)17-6-7-21-10-8-11(16)13(20-5)12(9-10)19-4/h8-9H,6-7H2,1-5H3,(H,17,18).
What are the key properties of tert-butyl N-[2-(3-chloro-4,5-dimethoxyphenoxy)ethyl]carbamate?
tert-butyl N-[2-(3-chloro-4,5-dimethoxyphenoxy)ethyl]carbamate has a molecular weight of 331.80 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(3-chloro-4,5-dimethoxyphenoxy)ethyl]carbamate is sourced from PubChem (CID 142702396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).