tert-butyl N-[(2-chloro-4-ethynyl-6-methoxyphenyl)methyl]carbamate

C15H18ClNO3 — CID 166459712

IUPACtert-butyl N-[(2-chloro-4-ethynyl-6-methoxyphenyl)methyl]carbamate
SMILESC#Cc1cc(Cl)c(CNC(=O)OC(C)(C)C)c(OC)c1
InChIInChI=1S/C15H18ClNO3/c1-6-10-7-12(16)11(13(8-10)19-5)9-17-14(18)20-15(2,3)4/h1,7-8H,9H2,2-5H3,(H,17,18)
InChIKeyYAMFPQBTOJEWDH-UHFFFAOYSA-N
MW295.77 g/mol
LogP3.35
Rot. Bonds3

About tert-butyl N-[(2-chloro-4-ethynyl-6-methoxyphenyl)methyl]carbamate

tert-butyl N-[(2-chloro-4-ethynyl-6-methoxyphenyl)methyl]carbamate (PubChem CID 166459712) has the molecular formula C15H18ClNO3 and a molecular weight of 295.77 g/mol. Its IUPAC name is tert-butyl N-[(2-chloro-4-ethynyl-6-methoxyphenyl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2-chloro-4-ethynyl-6-methoxyphenyl)methyl]carbamate
PubChem CID166459712
Molecular FormulaC15H18ClNO3
Molecular Weight295.77 g/mol
Exact Mass295.10
IUPAC Nametert-butyl N-[(2-chloro-4-ethynyl-6-methoxyphenyl)methyl]carbamate
SMILESC#Cc1cc(Cl)c(CNC(=O)OC(C)(C)C)c(OC)c1
InChIInChI=1S/C15H18ClNO3/c1-6-10-7-12(16)11(13(8-10)19-5)9-17-14(18)20-15(2,3)4/h1,7-8H,9H2,2-5H3,(H,17,18)
InChIKeyYAMFPQBTOJEWDH-UHFFFAOYSA-N
XLogP3.35
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.77
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(2-chloro-4-ethynylphenyl)methyl]carbamate
CID 166458612
tert-butyl N-[(3-ethynyl-5-nitrophenyl)methyl]carbamate
CID 138985725
tert-butyl N-[[2,4,6-trimethoxy-3,5-bis[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]carbamate
CID 102224062
methyl N-[(2-chloro-6-methoxyphenyl)methyl]carbamate
CID 103292136
tert-butyl N-[(4-ethynyl-2-methylphenyl)methyl]carbamate
CID 166459968
tert-butyl N-[(2-chloro-6-methoxyphenyl)methylamino]carbamate
CID 107236678
tert-butyl N-[(3,5-dichloro-4-hydroxyphenyl)methyl]carbamate
CID 20610080
tert-butyl N-[[2-[3-(dimethylamino)propoxy]-4-ethynylphenyl]methyl]carbamate
CID 166458758
tert-butyl N-[1-[(2-chloro-6-methoxyphenyl)methylamino]-2-methylpropan-2-yl]carbamate
CID 103740278
tert-butyl N-[(4-carbonochloridoyl-2-methoxyphenyl)methyl]carbamate
CID 166142725
tert-butyl N-[3-(5-chloro-2,4-dimethoxyanilino)propyl]carbamate
CID 103821609
tert-butyl N-[(3,5-dimethoxyphenyl)methyl]carbamate
CID 134964726

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2-chloro-4-ethynyl-6-methoxyphenyl)methyl]carbamate?
The IUPAC name of tert-butyl N-[(2-chloro-4-ethynyl-6-methoxyphenyl)methyl]carbamate (CID 166459712) is tert-butyl N-[(2-chloro-4-ethynyl-6-methoxyphenyl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2-chloro-4-ethynyl-6-methoxyphenyl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[(2-chloro-4-ethynyl-6-methoxyphenyl)methyl]carbamate is C#Cc1cc(Cl)c(CNC(=O)OC(C)(C)C)c(OC)c1.
What is the InChIKey of tert-butyl N-[(2-chloro-4-ethynyl-6-methoxyphenyl)methyl]carbamate?
The InChIKey is YAMFPQBTOJEWDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO3/c1-6-10-7-12(16)11(13(8-10)19-5)9-17-14(18)20-15(2,3)4/h1,7-8H,9H2,2-5H3,(H,17,18).
What are the key properties of tert-butyl N-[(2-chloro-4-ethynyl-6-methoxyphenyl)methyl]carbamate?
tert-butyl N-[(2-chloro-4-ethynyl-6-methoxyphenyl)methyl]carbamate has a molecular weight of 295.77 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2-chloro-4-ethynyl-6-methoxyphenyl)methyl]carbamate is sourced from PubChem (CID 166459712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).