tert-butyl N-(3-isocyanophenyl)-N-[propyl-(2,2,2-trifluoroacetyl)amino]carbamate

C17H20F3N3O3 — CID 20754866

IUPACtert-butyl N-(3-isocyanophenyl)-N-[propyl-(2,2,2-trifluoroacetyl)amino]carbamate
SMILES[C-]#[N+]c1cccc(N(C(=O)OC(C)(C)C)N(CCC)C(=O)C(F)(F)F)c1
InChIInChI=1S/C17H20F3N3O3/c1-6-10-22(14(24)17(18,19)20)23(15(25)26-16(2,3)4)13-9-7-8-12(11-13)21-5/h7-9,11H,6,10H2,1-4H3
InChIKeyKARMKIBMZRXWFT-UHFFFAOYSA-N
MW371.36 g/mol
LogP4.69
Rot. Bonds3

About tert-butyl N-(3-isocyanophenyl)-N-[propyl-(2,2,2-trifluoroacetyl)amino]carbamate

tert-butyl N-(3-isocyanophenyl)-N-[propyl-(2,2,2-trifluoroacetyl)amino]carbamate (PubChem CID 20754866) has the molecular formula C17H20F3N3O3 and a molecular weight of 371.36 g/mol. Its IUPAC name is tert-butyl N-(3-isocyanophenyl)-N-[propyl-(2,2,2-trifluoroacetyl)amino]carbamate.

Molecular Properties

Compound Nametert-butyl N-(3-isocyanophenyl)-N-[propyl-(2,2,2-trifluoroacetyl)amino]carbamate
PubChem CID20754866
Molecular FormulaC17H20F3N3O3
Molecular Weight371.36 g/mol
Exact Mass371.15
IUPAC Nametert-butyl N-(3-isocyanophenyl)-N-[propyl-(2,2,2-trifluoroacetyl)amino]carbamate
SMILES[C-]#[N+]c1cccc(N(C(=O)OC(C)(C)C)N(CCC)C(=O)C(F)(F)F)c1
InChIInChI=1S/C17H20F3N3O3/c1-6-10-22(14(24)17(18,19)20)23(15(25)26-16(2,3)4)13-9-7-8-12(11-13)21-5/h7-9,11H,6,10H2,1-4H3
InChIKeyKARMKIBMZRXWFT-UHFFFAOYSA-N
XLogP4.69
TPSA54.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.36
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundec-2-enyl)-N-phenylcarbamate
CID 164683502
t-Butyl 4-((4-fluorophenyl)(methyl)amino)piperazine-1-carboxylate
CID 166594840
tert-butyl N-(3-isocyanophenyl)-N-[(2,2,2-trifluoroacetyl)amino]carbamate
CID 20754862
Allyl-(3,4-difluorophenyl)-carbamic acid-tert-butyl ester
CID 22490358
Tert-butyl 2-(3-cyanophenyl)-3-propyl-3-(2,2,2-trifluoracetyl)carbazate
CID 22591513
4-[Acetyl-(4-fluoro-phenyl)-amino]-piperidine-1-carboxylic acid tert-butyl ester
CID 59434284
Tert-butyl 4-(2-fluoro-5-isocyanophenyl)piperazine-1-carboxylate
CID 59854802
tert-butyl (3S)-3-[(N-(2,2,2-trifluoroacetyl)anilino)methyl]piperidine-1-carboxylate
CID 60061004
tert-butyl N-(4-fluorophenyl)-N-(2-oxopiperidin-1-yl)carbamate
CID 66859412
Tert-butyl methyl{3-[(trifluoroacetyl)amino]phenyl}carbamate
CID 86657963
Tert-butyl (2-((3-aminophenyl)amino)-3,3,3-trifluoropropyl)carbamate
CID 90052088
tert-Butyl 6,6-difluoro-4-phenyl-1,4-diazepane-1-carboxylate
CID 117849012

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-isocyanophenyl)-N-[propyl-(2,2,2-trifluoroacetyl)amino]carbamate?
The IUPAC name of tert-butyl N-(3-isocyanophenyl)-N-[propyl-(2,2,2-trifluoroacetyl)amino]carbamate (CID 20754866) is tert-butyl N-(3-isocyanophenyl)-N-[propyl-(2,2,2-trifluoroacetyl)amino]carbamate.
What is the SMILES notation for tert-butyl N-(3-isocyanophenyl)-N-[propyl-(2,2,2-trifluoroacetyl)amino]carbamate?
The canonical SMILES for tert-butyl N-(3-isocyanophenyl)-N-[propyl-(2,2,2-trifluoroacetyl)amino]carbamate is [C-]#[N+]c1cccc(N(C(=O)OC(C)(C)C)N(CCC)C(=O)C(F)(F)F)c1.
What is the InChIKey of tert-butyl N-(3-isocyanophenyl)-N-[propyl-(2,2,2-trifluoroacetyl)amino]carbamate?
The InChIKey is KARMKIBMZRXWFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N3O3/c1-6-10-22(14(24)17(18,19)20)23(15(25)26-16(2,3)4)13-9-7-8-12(11-13)21-5/h7-9,11H,6,10H2,1-4H3.
What are the key properties of tert-butyl N-(3-isocyanophenyl)-N-[propyl-(2,2,2-trifluoroacetyl)amino]carbamate?
tert-butyl N-(3-isocyanophenyl)-N-[propyl-(2,2,2-trifluoroacetyl)amino]carbamate has a molecular weight of 371.36 g/mol, XLogP of 4.69, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-isocyanophenyl)-N-[propyl-(2,2,2-trifluoroacetyl)amino]carbamate is sourced from PubChem (CID 20754866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).