tert-butyl N-[2-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]cyclopropyl]carbamate

C16H23ClN2O4 — CID 107237605

IUPACtert-butyl N-[2-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]cyclopropyl]carbamate
SMILESCOc1cc(Cl)cc(CNC2CC2NC(=O)OC(C)(C)C)c1O
InChIInChI=1S/C16H23ClN2O4/c1-16(2,3)23-15(21)19-12-7-11(12)18-8-9-5-10(17)6-13(22-4)14(9)20/h5-6,11-12,18,20H,7-8H2,1-4H3,(H,19,21)
InChIKeyFMYIAUPQBWSJMC-UHFFFAOYSA-N
MW342.82 g/mol
LogP2.81
Rot. Bonds5

About tert-butyl N-[2-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]cyclopropyl]carbamate

tert-butyl N-[2-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]cyclopropyl]carbamate (PubChem CID 107237605) has the molecular formula C16H23ClN2O4 and a molecular weight of 342.82 g/mol. Its IUPAC name is tert-butyl N-[2-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]cyclopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]cyclopropyl]carbamate
PubChem CID107237605
Molecular FormulaC16H23ClN2O4
Molecular Weight342.82 g/mol
Exact Mass342.13
IUPAC Nametert-butyl N-[2-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]cyclopropyl]carbamate
SMILESCOc1cc(Cl)cc(CNC2CC2NC(=O)OC(C)(C)C)c1O
InChIInChI=1S/C16H23ClN2O4/c1-16(2,3)23-15(21)19-12-7-11(12)18-8-9-5-10(17)6-13(22-4)14(9)20/h5-6,11-12,18,20H,7-8H2,1-4H3,(H,19,21)
InChIKeyFMYIAUPQBWSJMC-UHFFFAOYSA-N
XLogP2.81
TPSA79.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.82
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-[(3,5-dichlorophenyl)methylamino]cyclopropyl]carbamate
CID 107238188
tert-butyl N-[2-[(3-chloro-4-methoxyphenyl)methylamino]cyclopropyl]carbamate
CID 107238102
tert-butyl N-[2-[(2-hydroxyphenyl)methylamino]cyclopropyl]carbamate
CID 107237513
4-chloro-2-[[(2,4-dimethylcyclohexyl)amino]methyl]-6-methoxyphenol
CID 104663878
tert-butyl N-[2-[(6-hydroxy-1,3-benzodioxol-5-yl)methylamino]cyclopropyl]carbamate
CID 107238105
tert-butyl N-[2-[(2,5-dimethylphenyl)methylamino]cyclopropyl]carbamate
CID 107237951
tert-butyl N-[2-[(2-bromophenyl)methylamino]cyclopropyl]carbamate
CID 107237536
tert-butyl N-[2-[(2-bromo-4-methylphenyl)methylamino]cyclopropyl]carbamate
CID 107237817
2-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]cycloheptan-1-ol
CID 104664000
tert-butyl N-[2-[(3-bromo-4-chlorophenyl)methylamino]cyclopropyl]carbamate
CID 107238328
tert-butyl N-[2-[(3,4,5-trifluorophenyl)methylamino]cyclopropyl]carbamate
CID 107238083
tert-butyl N-[2-[(4-fluorophenyl)methylamino]cyclopropyl]carbamate
CID 107237946

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]cyclopropyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]cyclopropyl]carbamate (CID 107237605) is tert-butyl N-[2-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]cyclopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]cyclopropyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]cyclopropyl]carbamate is COc1cc(Cl)cc(CNC2CC2NC(=O)OC(C)(C)C)c1O.
What is the InChIKey of tert-butyl N-[2-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]cyclopropyl]carbamate?
The InChIKey is FMYIAUPQBWSJMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O4/c1-16(2,3)23-15(21)19-12-7-11(12)18-8-9-5-10(17)6-13(22-4)14(9)20/h5-6,11-12,18,20H,7-8H2,1-4H3,(H,19,21).
What are the key properties of tert-butyl N-[2-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]cyclopropyl]carbamate?
tert-butyl N-[2-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]cyclopropyl]carbamate has a molecular weight of 342.82 g/mol, XLogP of 2.81, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]cyclopropyl]carbamate is sourced from PubChem (CID 107237605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).