tert-butyl N-[4-(chloromethyl)-2-methoxyphenyl]carbamate

C13H18ClNO3 — CID 117236540

IUPACtert-butyl N-[4-(chloromethyl)-2-methoxyphenyl]carbamate
SMILESCOc1cc(CCl)ccc1NC(=O)OC(C)(C)C
InChIInChI=1S/C13H18ClNO3/c1-13(2,3)18-12(16)15-10-6-5-9(8-14)7-11(10)17-4/h5-7H,8H2,1-4H3,(H,15,16)
InChIKeyKCCXYGFJMZKUSS-UHFFFAOYSA-N
MW271.74 g/mol
LogP3.78
Rot. Bonds3

About tert-butyl N-[4-(chloromethyl)-2-methoxyphenyl]carbamate

tert-butyl N-[4-(chloromethyl)-2-methoxyphenyl]carbamate (PubChem CID 117236540) has the molecular formula C13H18ClNO3 and a molecular weight of 271.74 g/mol. Its IUPAC name is tert-butyl N-[4-(chloromethyl)-2-methoxyphenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(chloromethyl)-2-methoxyphenyl]carbamate
PubChem CID117236540
Molecular FormulaC13H18ClNO3
Molecular Weight271.74 g/mol
Exact Mass271.10
IUPAC Nametert-butyl N-[4-(chloromethyl)-2-methoxyphenyl]carbamate
SMILESCOc1cc(CCl)ccc1NC(=O)OC(C)(C)C
InChIInChI=1S/C13H18ClNO3/c1-13(2,3)18-12(16)15-10-6-5-9(8-14)7-11(10)17-4/h5-7H,8H2,1-4H3,(H,15,16)
InChIKeyKCCXYGFJMZKUSS-UHFFFAOYSA-N
XLogP3.78
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.74
LogP ≤ 53.78
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-[4-(hydroxymethyl)-2-methoxyphenyl]carbamate
CID 86720230
tert-butyl N-[2-chloro-4-(chloromethyl)phenyl]carbamate
CID 117236536
tert-butyl N-[4-(3-hydroxypropyl)-2-methoxyphenyl]carbamate
CID 117451587
tert-butyl N-[2-methoxy-4-(2-oxopentyl)phenyl]carbamate
CID 70242201
tert-butyl N-[5-(hydroxymethyl)-2-methoxyphenyl]carbamate
CID 117236640
tert-butyl N-[5-[[(2-chloroacetyl)amino]methyl]-2-methoxyphenyl]carbamate
CID 166419727
2-[4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid
CID 117451386
tert-butyl N-[5-(2-aminoethyl)-2-methoxyphenyl]carbamate
CID 117420116
tert-butyl N-[4-[1-hydroxy-2-(methylamino)ethyl]-2-methoxyphenyl]carbamate
CID 117477647
tert-butyl N-[5-(cyanomethyl)-2-methoxyphenyl]carbamate
CID 117410427
tert-butyl N-[2-methoxy-5-(3-oxopropyl)phenyl]carbamate
CID 117447984
2-amino-2-[3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid
CID 117477516

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(chloromethyl)-2-methoxyphenyl]carbamate?
The IUPAC name of tert-butyl N-[4-(chloromethyl)-2-methoxyphenyl]carbamate (CID 117236540) is tert-butyl N-[4-(chloromethyl)-2-methoxyphenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(chloromethyl)-2-methoxyphenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(chloromethyl)-2-methoxyphenyl]carbamate is COc1cc(CCl)ccc1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[4-(chloromethyl)-2-methoxyphenyl]carbamate?
The InChIKey is KCCXYGFJMZKUSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO3/c1-13(2,3)18-12(16)15-10-6-5-9(8-14)7-11(10)17-4/h5-7H,8H2,1-4H3,(H,15,16).
What are the key properties of tert-butyl N-[4-(chloromethyl)-2-methoxyphenyl]carbamate?
tert-butyl N-[4-(chloromethyl)-2-methoxyphenyl]carbamate has a molecular weight of 271.74 g/mol, XLogP of 3.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(chloromethyl)-2-methoxyphenyl]carbamate is sourced from PubChem (CID 117236540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).