tert-butyl N-[2-[[(1S)-1-(3,4-difluorophenyl)ethyl]amino]ethyl]carbamate

C15H22F2N2O2 — CID 124575856

IUPACtert-butyl N-[2-[[(1S)-1-(3,4-difluorophenyl)ethyl]amino]ethyl]carbamate
SMILESC[C@H](NCCNC(=O)OC(C)(C)C)c1ccc(F)c(F)c1
InChIInChI=1S/C15H22F2N2O2/c1-10(11-5-6-12(16)13(17)9-11)18-7-8-19-14(20)21-15(2,3)4/h5-6,9-10,18H,7-8H2,1-4H3,(H,19,20)/t10-/m0/s1
InChIKeyYSPHZPBNMBIAFU-JTQLQIEISA-N
MW300.35 g/mol
LogP3.14
Rot. Bonds5

About tert-butyl N-[2-[[(1S)-1-(3,4-difluorophenyl)ethyl]amino]ethyl]carbamate

tert-butyl N-[2-[[(1S)-1-(3,4-difluorophenyl)ethyl]amino]ethyl]carbamate (PubChem CID 124575856) has the molecular formula C15H22F2N2O2 and a molecular weight of 300.35 g/mol. Its IUPAC name is tert-butyl N-[2-[[(1S)-1-(3,4-difluorophenyl)ethyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[(1S)-1-(3,4-difluorophenyl)ethyl]amino]ethyl]carbamate
PubChem CID124575856
Molecular FormulaC15H22F2N2O2
Molecular Weight300.35 g/mol
Exact Mass300.16
IUPAC Nametert-butyl N-[2-[[(1S)-1-(3,4-difluorophenyl)ethyl]amino]ethyl]carbamate
SMILESC[C@H](NCCNC(=O)OC(C)(C)C)c1ccc(F)c(F)c1
InChIInChI=1S/C15H22F2N2O2/c1-10(11-5-6-12(16)13(17)9-11)18-7-8-19-14(20)21-15(2,3)4/h5-6,9-10,18H,7-8H2,1-4H3,(H,19,20)/t10-/m0/s1
InChIKeyYSPHZPBNMBIAFU-JTQLQIEISA-N
XLogP3.14
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 53.14
H-Bond Donors ≤ 52
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-[1-[1-(3-fluoro-4-methylphenyl)ethylamino]-2-methylpropan-2-yl]carbamate
CID 103788216
tert-butyl N-[(2R)-1-[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 97020644
tert-butyl N-[3-[[N-[2-(3,4-difluorophenyl)propyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111711874
tert-butyl N-[2-[1-(2,6-dihydroxyphenyl)ethylamino]ethyl]carbamate
CID 107711346
tert-butyl N-[3-[1-(5-bromo-2-fluorophenyl)ethylamino]propyl]carbamate
CID 103781125
N-[2-[1-(3,4-difluorophenyl)ethylamino]ethyl]-1H-pyrazole-5-carboxamide
CID 86785665
tert-butyl N-[1-[1-(3-fluoro-4-methoxyphenyl)ethylamino]propan-2-yl]carbamate
CID 102794740
tert-butyl N-[(1S)-1-(4-bromo-3-fluorophenyl)ethyl]carbamate
CID 86730150
tert-butyl N-[3-[1-[4-(dimethylamino)phenyl]ethylamino]propyl]carbamate
CID 103781090
tert-butyl N-[3-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]propyl]carbamate
CID 103821967
2-[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]acetamide
CID 8637979
2-[1-(3,4-difluorophenyl)ethylamino]-N-propan-2-ylacetamide
CID 43398099

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[(1S)-1-(3,4-difluorophenyl)ethyl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[(1S)-1-(3,4-difluorophenyl)ethyl]amino]ethyl]carbamate (CID 124575856) is tert-butyl N-[2-[[(1S)-1-(3,4-difluorophenyl)ethyl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[(1S)-1-(3,4-difluorophenyl)ethyl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[(1S)-1-(3,4-difluorophenyl)ethyl]amino]ethyl]carbamate is C[C@H](NCCNC(=O)OC(C)(C)C)c1ccc(F)c(F)c1.
What is the InChIKey of tert-butyl N-[2-[[(1S)-1-(3,4-difluorophenyl)ethyl]amino]ethyl]carbamate?
The InChIKey is YSPHZPBNMBIAFU-JTQLQIEISA-N. The full InChI is InChI=1S/C15H22F2N2O2/c1-10(11-5-6-12(16)13(17)9-11)18-7-8-19-14(20)21-15(2,3)4/h5-6,9-10,18H,7-8H2,1-4H3,(H,19,20)/t10-/m0/s1.
What are the key properties of tert-butyl N-[2-[[(1S)-1-(3,4-difluorophenyl)ethyl]amino]ethyl]carbamate?
tert-butyl N-[2-[[(1S)-1-(3,4-difluorophenyl)ethyl]amino]ethyl]carbamate has a molecular weight of 300.35 g/mol, XLogP of 3.14, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[(1S)-1-(3,4-difluorophenyl)ethyl]amino]ethyl]carbamate is sourced from PubChem (CID 124575856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).