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

C14H18ClNO4 — CID 166142725

IUPACtert-butyl N-[(4-carbonochloridoyl-2-methoxyphenyl)methyl]carbamate
SMILESCOc1cc(C(=O)Cl)ccc1CNC(=O)OC(C)(C)C
InChIInChI=1S/C14H18ClNO4/c1-14(2,3)20-13(18)16-8-10-6-5-9(12(15)17)7-11(10)19-4/h5-7H,8H2,1-4H3,(H,16,18)
InChIKeyWWQZVPILOMJACB-UHFFFAOYSA-N
MW299.75 g/mol
LogP3.10
Rot. Bonds4

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

tert-butyl N-[(4-carbonochloridoyl-2-methoxyphenyl)methyl]carbamate (PubChem CID 166142725) has the molecular formula C14H18ClNO4 and a molecular weight of 299.75 g/mol. Its IUPAC name is tert-butyl N-[(4-carbonochloridoyl-2-methoxyphenyl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4-carbonochloridoyl-2-methoxyphenyl)methyl]carbamate
PubChem CID166142725
Molecular FormulaC14H18ClNO4
Molecular Weight299.75 g/mol
Exact Mass299.09
IUPAC Nametert-butyl N-[(4-carbonochloridoyl-2-methoxyphenyl)methyl]carbamate
SMILESCOc1cc(C(=O)Cl)ccc1CNC(=O)OC(C)(C)C
InChIInChI=1S/C14H18ClNO4/c1-14(2,3)20-13(18)16-8-10-6-5-9(12(15)17)7-11(10)19-4/h5-7H,8H2,1-4H3,(H,16,18)
InChIKeyWWQZVPILOMJACB-UHFFFAOYSA-N
XLogP3.10
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.75
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(2-methoxyphenyl)methyl]carbamate;hydrochloride
CID 174676513
3-chloro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid
CID 22027774
tert-butyl N-[2-[(2,4-dimethoxyphenyl)methylamino]ethyl]carbamate
CID 103641097
tert-butyl N-[1-[(2,4-dimethoxyphenyl)methylamino]-2-methyl-1-oxopropan-2-yl]carbamate
CID 130363598
tert-butyl N-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]carbamate
CID 16740549
tert-butyl N-[(4-methoxy-2-phenylmethoxyphenyl)methyl]carbamate
CID 68795475
methyl 2-chloro-6-methyl-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate
CID 89467468
methyl 3-methoxy-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]benzoate
CID 138683323
tert-butyl N-[(4-hydroxy-2-methylphenyl)methyl]carbamate
CID 136664415
5-bromo-2-methoxybenzonitrile;tert-butyl N-[(5-bromo-2-methoxyphenyl)methyl]carbamate
CID 159150361
tert-butyl N-[(4-fluoro-2-methylphenyl)methyl]carbamate
CID 59483479
tert-butyl N-[(2-fluoro-4-methylphenyl)methyl]carbamate
CID 158865202

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4-carbonochloridoyl-2-methoxyphenyl)methyl]carbamate?
The IUPAC name of tert-butyl N-[(4-carbonochloridoyl-2-methoxyphenyl)methyl]carbamate (CID 166142725) is tert-butyl N-[(4-carbonochloridoyl-2-methoxyphenyl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(4-carbonochloridoyl-2-methoxyphenyl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[(4-carbonochloridoyl-2-methoxyphenyl)methyl]carbamate is COc1cc(C(=O)Cl)ccc1CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(4-carbonochloridoyl-2-methoxyphenyl)methyl]carbamate?
The InChIKey is WWQZVPILOMJACB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO4/c1-14(2,3)20-13(18)16-8-10-6-5-9(12(15)17)7-11(10)19-4/h5-7H,8H2,1-4H3,(H,16,18).
What are the key properties of tert-butyl N-[(4-carbonochloridoyl-2-methoxyphenyl)methyl]carbamate?
tert-butyl N-[(4-carbonochloridoyl-2-methoxyphenyl)methyl]carbamate has a molecular weight of 299.75 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4-carbonochloridoyl-2-methoxyphenyl)methyl]carbamate is sourced from PubChem (CID 166142725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).