tert-butyl N-[2-[(5-chloro-2-fluorophenyl)methylamino]ethyl]-N-cyclopropylcarbamate

C17H24ClFN2O2 — CID 107246476

IUPACtert-butyl N-[2-[(5-chloro-2-fluorophenyl)methylamino]ethyl]-N-cyclopropylcarbamate
SMILESCC(C)(C)OC(=O)N(CCNCc1cc(Cl)ccc1F)C1CC1
InChIInChI=1S/C17H24ClFN2O2/c1-17(2,3)23-16(22)21(14-5-6-14)9-8-20-11-12-10-13(18)4-7-15(12)19/h4,7,10,14,20H,5-6,8-9,11H2,1-3H3
InChIKeySWTUEHFYVDTRDU-UHFFFAOYSA-N
MW342.84 g/mol
LogP3.97
Rot. Bonds6

About tert-butyl N-[2-[(5-chloro-2-fluorophenyl)methylamino]ethyl]-N-cyclopropylcarbamate

tert-butyl N-[2-[(5-chloro-2-fluorophenyl)methylamino]ethyl]-N-cyclopropylcarbamate (PubChem CID 107246476) has the molecular formula C17H24ClFN2O2 and a molecular weight of 342.84 g/mol. Its IUPAC name is tert-butyl N-[2-[(5-chloro-2-fluorophenyl)methylamino]ethyl]-N-cyclopropylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(5-chloro-2-fluorophenyl)methylamino]ethyl]-N-cyclopropylcarbamate
PubChem CID107246476
Molecular FormulaC17H24ClFN2O2
Molecular Weight342.84 g/mol
Exact Mass342.15
IUPAC Nametert-butyl N-[2-[(5-chloro-2-fluorophenyl)methylamino]ethyl]-N-cyclopropylcarbamate
SMILESCC(C)(C)OC(=O)N(CCNCc1cc(Cl)ccc1F)C1CC1
InChIInChI=1S/C17H24ClFN2O2/c1-17(2,3)23-16(22)21(14-5-6-14)9-8-20-11-12-10-13(18)4-7-15(12)19/h4,7,10,14,20H,5-6,8-9,11H2,1-3H3
InChIKeySWTUEHFYVDTRDU-UHFFFAOYSA-N
XLogP3.97
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.84
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[(4-bromo-5-chlorothiophen-2-yl)methylamino]ethyl]-N-cyclopropylcarbamate
CID 107246388
tert-butyl N-[2-[(5-bromo-2-fluorophenyl)methylamino]ethyl]-N-propan-2-ylcarbamate
CID 107245720
tert-butyl N-[(E)-4-[(5-chloro-2-fluorophenyl)methylamino]but-2-enyl]carbamate
CID 107253184
tert-butyl N-cyclopropyl-N-[2-(2-methylpropylamino)ethyl]carbamate
CID 103880529
tert-butyl N-[3-[(4-bromo-5-chlorothiophen-2-yl)methylamino]propyl]-N-cyclopropylcarbamate
CID 107242889
tert-butyl N-[(5-chloro-2-fluorophenyl)methylamino]carbamate
CID 107237313
tert-butyl N-cyclopropyl-N-[(2,4-difluorophenyl)methyl]carbamate
CID 63789029
tert-butyl N-cyclopropyl-N-[2-(2,2-dimethoxyethylamino)ethyl]carbamate
CID 107246428
tert-butyl N-[(4-bromo-2,5-difluorophenyl)methyl]-N-cyclopropylcarbamate
CID 164572023
tert-butyl N-[2-[(5-chloro-2-fluorophenyl)methylamino]-2-methylpropyl]carbamate
CID 103844995
tert-butyl N-cyclopropyl-N-[3-[(2,4-difluorophenyl)sulfonylamino]propyl]carbamate
CID 55702797
tert-butyl N-cyclopropyl-N-[2-(3-methylsulfanylpropylamino)ethyl]carbamate
CID 107246302

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(5-chloro-2-fluorophenyl)methylamino]ethyl]-N-cyclopropylcarbamate?
The IUPAC name of tert-butyl N-[2-[(5-chloro-2-fluorophenyl)methylamino]ethyl]-N-cyclopropylcarbamate (CID 107246476) is tert-butyl N-[2-[(5-chloro-2-fluorophenyl)methylamino]ethyl]-N-cyclopropylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[(5-chloro-2-fluorophenyl)methylamino]ethyl]-N-cyclopropylcarbamate?
The canonical SMILES for tert-butyl N-[2-[(5-chloro-2-fluorophenyl)methylamino]ethyl]-N-cyclopropylcarbamate is CC(C)(C)OC(=O)N(CCNCc1cc(Cl)ccc1F)C1CC1.
What is the InChIKey of tert-butyl N-[2-[(5-chloro-2-fluorophenyl)methylamino]ethyl]-N-cyclopropylcarbamate?
The InChIKey is SWTUEHFYVDTRDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClFN2O2/c1-17(2,3)23-16(22)21(14-5-6-14)9-8-20-11-12-10-13(18)4-7-15(12)19/h4,7,10,14,20H,5-6,8-9,11H2,1-3H3.
What are the key properties of tert-butyl N-[2-[(5-chloro-2-fluorophenyl)methylamino]ethyl]-N-cyclopropylcarbamate?
tert-butyl N-[2-[(5-chloro-2-fluorophenyl)methylamino]ethyl]-N-cyclopropylcarbamate has a molecular weight of 342.84 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(5-chloro-2-fluorophenyl)methylamino]ethyl]-N-cyclopropylcarbamate is sourced from PubChem (CID 107246476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).