tert-butyl N-[5-amino-1-(2,2,2-trifluoroethylcarbamoyl)-2,3-dihydroinden-1-yl]carbamate

C17H22F3N3O3 — CID 177368559

IUPACtert-butyl N-[5-amino-1-(2,2,2-trifluoroethylcarbamoyl)-2,3-dihydroinden-1-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1(C(=O)NCC(F)(F)F)CCc2cc(N)ccc21
InChIInChI=1S/C17H22F3N3O3/c1-15(2,3)26-14(25)23-16(13(24)22-9-17(18,19)20)7-6-10-8-11(21)4-5-12(10)16/h4-5,8H,6-7,9,21H2,1-3H3,(H,22,24)(H,23,25)
InChIKeyOCAGHMZTKPSCJQ-UHFFFAOYSA-N
MW373.38 g/mol
LogP2.61
Rot. Bonds3

About tert-butyl N-[5-amino-1-(2,2,2-trifluoroethylcarbamoyl)-2,3-dihydroinden-1-yl]carbamate

tert-butyl N-[5-amino-1-(2,2,2-trifluoroethylcarbamoyl)-2,3-dihydroinden-1-yl]carbamate (PubChem CID 177368559) has the molecular formula C17H22F3N3O3 and a molecular weight of 373.38 g/mol. Its IUPAC name is tert-butyl N-[5-amino-1-(2,2,2-trifluoroethylcarbamoyl)-2,3-dihydroinden-1-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-amino-1-(2,2,2-trifluoroethylcarbamoyl)-2,3-dihydroinden-1-yl]carbamate
PubChem CID177368559
Molecular FormulaC17H22F3N3O3
Molecular Weight373.38 g/mol
Exact Mass373.16
IUPAC Nametert-butyl N-[5-amino-1-(2,2,2-trifluoroethylcarbamoyl)-2,3-dihydroinden-1-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1(C(=O)NCC(F)(F)F)CCc2cc(N)ccc21
InChIInChI=1S/C17H22F3N3O3/c1-15(2,3)26-14(25)23-16(13(24)22-9-17(18,19)20)7-6-10-8-11(21)4-5-12(10)16/h4-5,8H,6-7,9,21H2,1-3H3,(H,22,24)(H,23,25)
InChIKeyOCAGHMZTKPSCJQ-UHFFFAOYSA-N
XLogP2.61
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.38
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(5-amino-1-methyl-2,3-dihydroinden-1-yl)carbamate
CID 177368501
(1R)-5-bromo-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydroindene-1-carboxylic acid
CID 138109460
tert-butyl N-[1-(2,2,2-trifluoroethylcarbamoyl)cyclopropyl]carbamate
CID 86722600
methyl 7-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-naphthalene-2-carboxylate
CID 67806787
tert-butyl N-(1-carbamoyl-2,3-dihydroinden-1-yl)carbamate
CID 91387270
1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydroindene-1-carboxylic acid
CID 2733195
6-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydroindene-1-carboxylic acid
CID 138110145
6-methoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydroindene-1-carboxylic acid
CID 103718921
tert-butyl N-[2-(5-amino-2-ethylphenyl)-1,3-dihydroinden-2-yl]carbamate
CID 18331441
tert-butyl N-[3-[(1S)-6-amino-2,3-dihydro-1H-inden-1-yl]prop-2-ynyl]carbamate
CID 129395434
tert-butyl N-[4-(6-amino-3,4-dihydro-1H-isoquinolin-2-yl)butyl]carbamate
CID 82581606
2-methyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6-dihydrocyclopenta[b]pyridine-7-carboxylic acid
CID 118482775

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-amino-1-(2,2,2-trifluoroethylcarbamoyl)-2,3-dihydroinden-1-yl]carbamate?
The IUPAC name of tert-butyl N-[5-amino-1-(2,2,2-trifluoroethylcarbamoyl)-2,3-dihydroinden-1-yl]carbamate (CID 177368559) is tert-butyl N-[5-amino-1-(2,2,2-trifluoroethylcarbamoyl)-2,3-dihydroinden-1-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-amino-1-(2,2,2-trifluoroethylcarbamoyl)-2,3-dihydroinden-1-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-amino-1-(2,2,2-trifluoroethylcarbamoyl)-2,3-dihydroinden-1-yl]carbamate is CC(C)(C)OC(=O)NC1(C(=O)NCC(F)(F)F)CCc2cc(N)ccc21.
What is the InChIKey of tert-butyl N-[5-amino-1-(2,2,2-trifluoroethylcarbamoyl)-2,3-dihydroinden-1-yl]carbamate?
The InChIKey is OCAGHMZTKPSCJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3N3O3/c1-15(2,3)26-14(25)23-16(13(24)22-9-17(18,19)20)7-6-10-8-11(21)4-5-12(10)16/h4-5,8H,6-7,9,21H2,1-3H3,(H,22,24)(H,23,25).
What are the key properties of tert-butyl N-[5-amino-1-(2,2,2-trifluoroethylcarbamoyl)-2,3-dihydroinden-1-yl]carbamate?
tert-butyl N-[5-amino-1-(2,2,2-trifluoroethylcarbamoyl)-2,3-dihydroinden-1-yl]carbamate has a molecular weight of 373.38 g/mol, XLogP of 2.61, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-amino-1-(2,2,2-trifluoroethylcarbamoyl)-2,3-dihydroinden-1-yl]carbamate is sourced from PubChem (CID 177368559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).