tert-butyl (3S)-3-amino-2,3-dihydroindole-1-carboxylate;hydrochloride

C13H19ClN2O2 — CID 139593173

IUPACtert-butyl (3S)-3-amino-2,3-dihydroindole-1-carboxylate;hydrochloride
SMILESCC(C)(C)OC(=O)N1C[C@@H](N)c2ccccc21.Cl
InChIInChI=1S/C13H18N2O2.ClH/c1-13(2,3)17-12(16)15-8-10(14)9-6-4-5-7-11(9)15;/h4-7,10H,8,14H2,1-3H3;1H/t10-;/m1./s1
InChIKeyVDTHFAORQFMCLV-HNCPQSOCSA-N
MW270.76 g/mol
LogP2.86
Rot. Bonds

About tert-butyl (3S)-3-amino-2,3-dihydroindole-1-carboxylate;hydrochloride

tert-butyl (3S)-3-amino-2,3-dihydroindole-1-carboxylate;hydrochloride (PubChem CID 139593173) has the molecular formula C13H19ClN2O2 and a molecular weight of 270.76 g/mol. Its IUPAC name is tert-butyl (3S)-3-amino-2,3-dihydroindole-1-carboxylate;hydrochloride.

Molecular Properties

Compound Nametert-butyl (3S)-3-amino-2,3-dihydroindole-1-carboxylate;hydrochloride
PubChem CID139593173
Molecular FormulaC13H19ClN2O2
Molecular Weight270.76 g/mol
Exact Mass270.11
IUPAC Nametert-butyl (3S)-3-amino-2,3-dihydroindole-1-carboxylate;hydrochloride
SMILESCC(C)(C)OC(=O)N1C[C@@H](N)c2ccccc21.Cl
InChIInChI=1S/C13H18N2O2.ClH/c1-13(2,3)17-12(16)15-8-10(14)9-6-4-5-7-11(9)15;/h4-7,10H,8,14H2,1-3H3;1H/t10-;/m1./s1
InChIKeyVDTHFAORQFMCLV-HNCPQSOCSA-N
XLogP2.86
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.76
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-amino-3,4-dihydro-2H-quinoline-1-carboxylate
CID 18337536
tert-butyl (3R)-3-(3-hydroxypropyl)-2,3-dihydroindole-1-carboxylate
CID 155903983
tert-butyl 3-(2-methoxyprop-2-enyl)-2,3-dihydroindole-1-carboxylate
CID 89073245
tert-butyl (3S)-3-(3-methoxy-3-oxopropyl)-2,3-dihydroindole-1-carboxylate
CID 102513493
tert-butyl 3-hexyl-2,3-dihydroindole-1-carboxylate
CID 171661748
tert-butyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dihydroindole-1-carboxylate
CID 134972074
tert-butyl (4R)-4-hydroxy-3,4-dihydro-2H-quinoline-1-carboxylate
CID 124566960
tert-butyl 3-[(2,2,6,6-tetramethylpiperidin-1-yl)oxymethyl]-2,3-dihydroindole-1-carboxylate
CID 11741009
tert-butyl 1-amino-1a,6b-dihydro-1H-cyclopropa[b]indole-2-carboxylate
CID 130870365
tert-butyl 4-(methylamino)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 79122225
tert-butyl (3S,4S)-3-hydroxy-4-[methyl(prop-2-ynyl)amino]-3,4-dihydro-2H-quinoline-1-carboxylate
CID 122154671
tert-butyl 3-[(3-fluorophenyl)carbamoyl]-2,3-dihydroindole-1-carboxylate
CID 146150613

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-amino-2,3-dihydroindole-1-carboxylate;hydrochloride?
The IUPAC name of tert-butyl (3S)-3-amino-2,3-dihydroindole-1-carboxylate;hydrochloride (CID 139593173) is tert-butyl (3S)-3-amino-2,3-dihydroindole-1-carboxylate;hydrochloride.
What is the SMILES notation for tert-butyl (3S)-3-amino-2,3-dihydroindole-1-carboxylate;hydrochloride?
The canonical SMILES for tert-butyl (3S)-3-amino-2,3-dihydroindole-1-carboxylate;hydrochloride is CC(C)(C)OC(=O)N1C[C@@H](N)c2ccccc21.Cl.
What is the InChIKey of tert-butyl (3S)-3-amino-2,3-dihydroindole-1-carboxylate;hydrochloride?
The InChIKey is VDTHFAORQFMCLV-HNCPQSOCSA-N. The full InChI is InChI=1S/C13H18N2O2.ClH/c1-13(2,3)17-12(16)15-8-10(14)9-6-4-5-7-11(9)15;/h4-7,10H,8,14H2,1-3H3;1H/t10-;/m1./s1.
What are the key properties of tert-butyl (3S)-3-amino-2,3-dihydroindole-1-carboxylate;hydrochloride?
tert-butyl (3S)-3-amino-2,3-dihydroindole-1-carboxylate;hydrochloride has a molecular weight of 270.76 g/mol, XLogP of 2.86, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-amino-2,3-dihydroindole-1-carboxylate;hydrochloride is sourced from PubChem (CID 139593173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).