tert-butyl N-[5-[[(2-chloroacetyl)amino]methyl]-2-methoxyphenyl]carbamate

C15H21ClN2O4 — CID 166419727

IUPACtert-butyl N-[5-[[(2-chloroacetyl)amino]methyl]-2-methoxyphenyl]carbamate
SMILESCOc1ccc(CNC(=O)CCl)cc1NC(=O)OC(C)(C)C
InChIInChI=1S/C15H21ClN2O4/c1-15(2,3)22-14(20)18-11-7-10(5-6-12(11)21-4)9-17-13(19)8-16/h5-7H,8-9H2,1-4H3,(H,17,19)(H,18,20)
InChIKeyPCARHELPSLCUNR-UHFFFAOYSA-N
MW328.80 g/mol
LogP2.90
Rot. Bonds5

About tert-butyl N-[5-[[(2-chloroacetyl)amino]methyl]-2-methoxyphenyl]carbamate

tert-butyl N-[5-[[(2-chloroacetyl)amino]methyl]-2-methoxyphenyl]carbamate (PubChem CID 166419727) has the molecular formula C15H21ClN2O4 and a molecular weight of 328.80 g/mol. Its IUPAC name is tert-butyl N-[5-[[(2-chloroacetyl)amino]methyl]-2-methoxyphenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[[(2-chloroacetyl)amino]methyl]-2-methoxyphenyl]carbamate
PubChem CID166419727
Molecular FormulaC15H21ClN2O4
Molecular Weight328.80 g/mol
Exact Mass328.12
IUPAC Nametert-butyl N-[5-[[(2-chloroacetyl)amino]methyl]-2-methoxyphenyl]carbamate
SMILESCOc1ccc(CNC(=O)CCl)cc1NC(=O)OC(C)(C)C
InChIInChI=1S/C15H21ClN2O4/c1-15(2,3)22-14(20)18-11-7-10(5-6-12(11)21-4)9-17-13(19)8-16/h5-7H,8-9H2,1-4H3,(H,17,19)(H,18,20)
InChIKeyPCARHELPSLCUNR-UHFFFAOYSA-N
XLogP2.90
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.80
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-acetamido-4-methoxyphenyl)methyl]-2-chloroacetamide
CID 13465084
tert-butyl N-[5-(hydroxymethyl)-2-methoxyphenyl]carbamate
CID 117236640
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-[5-(cyanomethyl)-2-methoxyphenyl]carbamate
CID 117410427
tert-butyl N-[2-methoxy-5-(3-oxopropyl)phenyl]carbamate
CID 117447984
tert-butyl N-[5-(3-aminopropyl)-2-methoxyphenyl]carbamate
CID 117450332
tert-butyl N-[5-(isocyanatomethyl)-2-methoxyphenyl]carbamate
CID 117445984
tert-butyl N-[4-(chloromethyl)-2-methoxyphenyl]carbamate
CID 117236540
4-methoxy-3-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]benzoic acid
CID 163196860
tert-butyl N-(5-hydroxy-2-methoxyphenyl)carbamate
CID 152536591
2-chloro-N-[(3-methoxy-4-methylphenyl)methyl]acetamide
CID 166403835

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[[(2-chloroacetyl)amino]methyl]-2-methoxyphenyl]carbamate?
The IUPAC name of tert-butyl N-[5-[[(2-chloroacetyl)amino]methyl]-2-methoxyphenyl]carbamate (CID 166419727) is tert-butyl N-[5-[[(2-chloroacetyl)amino]methyl]-2-methoxyphenyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[[(2-chloroacetyl)amino]methyl]-2-methoxyphenyl]carbamate?
The canonical SMILES for tert-butyl N-[5-[[(2-chloroacetyl)amino]methyl]-2-methoxyphenyl]carbamate is COc1ccc(CNC(=O)CCl)cc1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[5-[[(2-chloroacetyl)amino]methyl]-2-methoxyphenyl]carbamate?
The InChIKey is PCARHELPSLCUNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O4/c1-15(2,3)22-14(20)18-11-7-10(5-6-12(11)21-4)9-17-13(19)8-16/h5-7H,8-9H2,1-4H3,(H,17,19)(H,18,20).
What are the key properties of tert-butyl N-[5-[[(2-chloroacetyl)amino]methyl]-2-methoxyphenyl]carbamate?
tert-butyl N-[5-[[(2-chloroacetyl)amino]methyl]-2-methoxyphenyl]carbamate has a molecular weight of 328.80 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[[(2-chloroacetyl)amino]methyl]-2-methoxyphenyl]carbamate is sourced from PubChem (CID 166419727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).