tert-butyl N-[2-[[cyclopropyl-(4-fluorophenyl)methyl]amino]propyl]carbamate

C18H27FN2O2 — CID 107248301

IUPACtert-butyl N-[2-[[cyclopropyl-(4-fluorophenyl)methyl]amino]propyl]carbamate
SMILESCC(CNC(=O)OC(C)(C)C)NC(c1ccc(F)cc1)C1CC1
InChIInChI=1S/C18H27FN2O2/c1-12(11-20-17(22)23-18(2,3)4)21-16(13-5-6-13)14-7-9-15(19)10-8-14/h7-10,12-13,16,21H,5-6,11H2,1-4H3,(H,20,22)
InChIKeyYIDIRUILVJELFN-UHFFFAOYSA-N
MW322.42 g/mol
LogP3.78
Rot. Bonds6

About tert-butyl N-[2-[[cyclopropyl-(4-fluorophenyl)methyl]amino]propyl]carbamate

tert-butyl N-[2-[[cyclopropyl-(4-fluorophenyl)methyl]amino]propyl]carbamate (PubChem CID 107248301) has the molecular formula C18H27FN2O2 and a molecular weight of 322.42 g/mol. Its IUPAC name is tert-butyl N-[2-[[cyclopropyl-(4-fluorophenyl)methyl]amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[cyclopropyl-(4-fluorophenyl)methyl]amino]propyl]carbamate
PubChem CID107248301
Molecular FormulaC18H27FN2O2
Molecular Weight322.42 g/mol
Exact Mass322.21
IUPAC Nametert-butyl N-[2-[[cyclopropyl-(4-fluorophenyl)methyl]amino]propyl]carbamate
SMILESCC(CNC(=O)OC(C)(C)C)NC(c1ccc(F)cc1)C1CC1
InChIInChI=1S/C18H27FN2O2/c1-12(11-20-17(22)23-18(2,3)4)21-16(13-5-6-13)14-7-9-15(19)10-8-14/h7-10,12-13,16,21H,5-6,11H2,1-4H3,(H,20,22)
InChIKeyYIDIRUILVJELFN-UHFFFAOYSA-N
XLogP3.78
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.42
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[2-[1-(4-fluorophenyl)propylamino]propyl]carbamate
CID 107248141
tert-butyl N-[[cyclopropyl-(4-fluorophenyl)methyl]amino]carbamate
CID 107237014
tert-butyl N-[2-[1-(3,5-difluorophenyl)ethylamino]propyl]carbamate
CID 107248584
tert-butyl N-[2-[(4-fluorophenyl)methylamino]propyl]carbamate
CID 103387257
ethyl 2-[[cyclopropyl-(4-fluorophenyl)methyl]amino]propanoate
CID 61498267
tert-butyl N-[2-[1-(4-fluorophenyl)propylamino]butyl]carbamate
CID 107250837
tert-butyl N-[2-[[(1R)-1-(3-fluorophenyl)ethyl]amino]propyl]carbamate
CID 103390485
1-[cyclopropyl-(4-fluorophenyl)methyl]-3-(2-hydroxy-3,3-dimethylbutyl)urea
CID 111338532
tert-butyl N-[2-[[(1S)-1-cyclohexylethyl]amino]propyl]carbamate
CID 103390532
tert-butyl N-[2-(butan-2-ylamino)-2-cyclopropylethyl]carbamate
CID 103785747
tert-butyl N-[2-[1-(4-fluoro-2-hydroxyphenyl)ethylamino]propyl]carbamate
CID 107248495
tert-butyl N-[2-(propan-2-ylamino)propyl]carbamate
CID 103386965

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[cyclopropyl-(4-fluorophenyl)methyl]amino]propyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[cyclopropyl-(4-fluorophenyl)methyl]amino]propyl]carbamate (CID 107248301) is tert-butyl N-[2-[[cyclopropyl-(4-fluorophenyl)methyl]amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[cyclopropyl-(4-fluorophenyl)methyl]amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[cyclopropyl-(4-fluorophenyl)methyl]amino]propyl]carbamate is CC(CNC(=O)OC(C)(C)C)NC(c1ccc(F)cc1)C1CC1.
What is the InChIKey of tert-butyl N-[2-[[cyclopropyl-(4-fluorophenyl)methyl]amino]propyl]carbamate?
The InChIKey is YIDIRUILVJELFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27FN2O2/c1-12(11-20-17(22)23-18(2,3)4)21-16(13-5-6-13)14-7-9-15(19)10-8-14/h7-10,12-13,16,21H,5-6,11H2,1-4H3,(H,20,22).
What are the key properties of tert-butyl N-[2-[[cyclopropyl-(4-fluorophenyl)methyl]amino]propyl]carbamate?
tert-butyl N-[2-[[cyclopropyl-(4-fluorophenyl)methyl]amino]propyl]carbamate has a molecular weight of 322.42 g/mol, XLogP of 3.78, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[cyclopropyl-(4-fluorophenyl)methyl]amino]propyl]carbamate is sourced from PubChem (CID 107248301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).