tert-butyl N-[3-[(1S)-6-amino-2,3-dihydro-1H-inden-1-yl]prop-2-ynyl]carbamate

C17H22N2O2 — CID 129395434

IUPACtert-butyl N-[3-[(1S)-6-amino-2,3-dihydro-1H-inden-1-yl]prop-2-ynyl]carbamate
SMILESCC(C)(C)OC(=O)NCC#C[C@@H]1CCc2ccc(N)cc21
InChIInChI=1S/C17H22N2O2/c1-17(2,3)21-16(20)19-10-4-5-12-6-7-13-8-9-14(18)11-15(12)13/h8-9,11-12H,6-7,10,18H2,1-3H3,(H,19,20)/t12-/m1/s1
InChIKeyPPADGSTUJNBNPP-GFCCVEGCSA-N
MW286.38 g/mol
LogP2.83
Rot. Bonds1

About tert-butyl N-[3-[(1S)-6-amino-2,3-dihydro-1H-inden-1-yl]prop-2-ynyl]carbamate

tert-butyl N-[3-[(1S)-6-amino-2,3-dihydro-1H-inden-1-yl]prop-2-ynyl]carbamate (PubChem CID 129395434) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is tert-butyl N-[3-[(1S)-6-amino-2,3-dihydro-1H-inden-1-yl]prop-2-ynyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(1S)-6-amino-2,3-dihydro-1H-inden-1-yl]prop-2-ynyl]carbamate
PubChem CID129395434
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC Nametert-butyl N-[3-[(1S)-6-amino-2,3-dihydro-1H-inden-1-yl]prop-2-ynyl]carbamate
SMILESCC(C)(C)OC(=O)NCC#C[C@@H]1CCc2ccc(N)cc21
InChIInChI=1S/C17H22N2O2/c1-17(2,3)21-16(20)19-10-4-5-12-6-7-13-8-9-14(18)11-15(12)13/h8-9,11-12H,6-7,10,18H2,1-3H3,(H,19,20)/t12-/m1/s1
InChIKeyPPADGSTUJNBNPP-GFCCVEGCSA-N
XLogP2.83
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(1R)-7-amino-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate;tert-butyl N-[(1S)-7-amino-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate;tert-butyl N-(7-amino-1,2,3,4-tetrahydronaphthalen-1-yl)carbamate
CID 158735522
tert-butyl N-[2-[(5-amino-2,3-dihydro-1H-inden-1-yl)amino]butyl]carbamate
CID 107251370
tert-butyl N-[[4-(4-aminophenyl)cyclohexyl]methyl]carbamate
CID 59464204
tert-butyl N-[4-(4-aminophenoxy)but-2-ynyl]carbamate
CID 59613883
tert-butyl N-[(1R,3S)-3-(5-amino-2-methylphenyl)cyclohexyl]carbamate
CID 125450247
N-(6-amino-2,3-dihydro-1H-inden-1-yl)acetamide
CID 18627846
tert-butyl N-[3-(2-aminophenyl)prop-2-ynyl]carbamate
CID 15431121
tert-butyl N-(5-amino-1-methyl-2,3-dihydroinden-1-yl)carbamate
CID 177368501
tert-butyl N-[(1R)-6-bromo-2,3-dihydro-1H-inden-1-yl]carbamate
CID 59505686
(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 129379453
ethyl 7-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 19386082
2-(6-amino-2,3-dihydro-1H-inden-1-yl)-2-methylpropanoic acid
CID 105474225

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(1S)-6-amino-2,3-dihydro-1H-inden-1-yl]prop-2-ynyl]carbamate?
The IUPAC name of tert-butyl N-[3-[(1S)-6-amino-2,3-dihydro-1H-inden-1-yl]prop-2-ynyl]carbamate (CID 129395434) is tert-butyl N-[3-[(1S)-6-amino-2,3-dihydro-1H-inden-1-yl]prop-2-ynyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[(1S)-6-amino-2,3-dihydro-1H-inden-1-yl]prop-2-ynyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[(1S)-6-amino-2,3-dihydro-1H-inden-1-yl]prop-2-ynyl]carbamate is CC(C)(C)OC(=O)NCC#C[C@@H]1CCc2ccc(N)cc21.
What is the InChIKey of tert-butyl N-[3-[(1S)-6-amino-2,3-dihydro-1H-inden-1-yl]prop-2-ynyl]carbamate?
The InChIKey is PPADGSTUJNBNPP-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-17(2,3)21-16(20)19-10-4-5-12-6-7-13-8-9-14(18)11-15(12)13/h8-9,11-12H,6-7,10,18H2,1-3H3,(H,19,20)/t12-/m1/s1.
What are the key properties of tert-butyl N-[3-[(1S)-6-amino-2,3-dihydro-1H-inden-1-yl]prop-2-ynyl]carbamate?
tert-butyl N-[3-[(1S)-6-amino-2,3-dihydro-1H-inden-1-yl]prop-2-ynyl]carbamate has a molecular weight of 286.38 g/mol, XLogP of 2.83, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[(1S)-6-amino-2,3-dihydro-1H-inden-1-yl]prop-2-ynyl]carbamate is sourced from PubChem (CID 129395434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).