tert-butyl N-[3-(chloromethyl)-4-ethoxyphenyl]carbamate

C14H20ClNO3 — CID 114302920

IUPACtert-butyl N-[3-(chloromethyl)-4-ethoxyphenyl]carbamate
SMILESCCOc1ccc(NC(=O)OC(C)(C)C)cc1CCl
InChIInChI=1S/C14H20ClNO3/c1-5-18-12-7-6-11(8-10(12)9-15)16-13(17)19-14(2,3)4/h6-8H,5,9H2,1-4H3,(H,16,17)
InChIKeyKMQGMVQRUUCOPG-UHFFFAOYSA-N
MW285.77 g/mol
LogP4.17
Rot. Bonds4

About tert-butyl N-[3-(chloromethyl)-4-ethoxyphenyl]carbamate

tert-butyl N-[3-(chloromethyl)-4-ethoxyphenyl]carbamate (PubChem CID 114302920) has the molecular formula C14H20ClNO3 and a molecular weight of 285.77 g/mol. Its IUPAC name is tert-butyl N-[3-(chloromethyl)-4-ethoxyphenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(chloromethyl)-4-ethoxyphenyl]carbamate
PubChem CID114302920
Molecular FormulaC14H20ClNO3
Molecular Weight285.77 g/mol
Exact Mass285.11
IUPAC Nametert-butyl N-[3-(chloromethyl)-4-ethoxyphenyl]carbamate
SMILESCCOc1ccc(NC(=O)OC(C)(C)C)cc1CCl
InChIInChI=1S/C14H20ClNO3/c1-5-18-12-7-6-11(8-10(12)9-15)16-13(17)19-14(2,3)4/h6-8H,5,9H2,1-4H3,(H,16,17)
InChIKeyKMQGMVQRUUCOPG-UHFFFAOYSA-N
XLogP4.17
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.77
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-(aminomethyl)-4-ethoxyphenyl]carbamate
CID 63755474
N-[3-(chloromethyl)-4-ethoxyphenyl]-3,3-dimethylbutanamide
CID 114302982
N-[3-(chloromethyl)-4-ethoxyphenyl]-2-methylpropanamide
CID 114302916
methyl 2-ethoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 166872941
N-[3-(chloromethyl)-4-ethoxyphenyl]benzamide
CID 114302965
N-[3-(chloromethyl)-4-ethoxyphenyl]cyclopropanecarboxamide
CID 114302888
tert-butyl N-(3-ethoxyphenyl)carbamate
CID 17098158
N-[3-(chloromethyl)-4-ethoxyphenyl]-2,2-dimethylcyclopropane-1-carboxamide
CID 107003246
N-[3-(chloromethyl)-4-ethoxyphenyl]-2-methylpropane-2-sulfonamide
CID 65032910
tert-butyl N-[5-(chloromethyl)naphthalen-2-yl]carbamate
CID 134433186
tert-butyl N-[4-(ethoxymethoxy)-3-formylphenyl]carbamate
CID 12067432
N-[3-(chloromethyl)-4-ethoxyphenyl]thiophene-3-carboxamide
CID 114302940

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(chloromethyl)-4-ethoxyphenyl]carbamate?
The IUPAC name of tert-butyl N-[3-(chloromethyl)-4-ethoxyphenyl]carbamate (CID 114302920) is tert-butyl N-[3-(chloromethyl)-4-ethoxyphenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(chloromethyl)-4-ethoxyphenyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(chloromethyl)-4-ethoxyphenyl]carbamate is CCOc1ccc(NC(=O)OC(C)(C)C)cc1CCl.
What is the InChIKey of tert-butyl N-[3-(chloromethyl)-4-ethoxyphenyl]carbamate?
The InChIKey is KMQGMVQRUUCOPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO3/c1-5-18-12-7-6-11(8-10(12)9-15)16-13(17)19-14(2,3)4/h6-8H,5,9H2,1-4H3,(H,16,17).
What are the key properties of tert-butyl N-[3-(chloromethyl)-4-ethoxyphenyl]carbamate?
tert-butyl N-[3-(chloromethyl)-4-ethoxyphenyl]carbamate has a molecular weight of 285.77 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(chloromethyl)-4-ethoxyphenyl]carbamate is sourced from PubChem (CID 114302920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).