tert-butyl (3R)-3-(3-hydroxypropyl)-2,3-dihydroindole-1-carboxylate

C16H23NO3 — CID 155903983

IUPACtert-butyl (3R)-3-(3-hydroxypropyl)-2,3-dihydroindole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](CCCO)c2ccccc21
InChIInChI=1S/C16H23NO3/c1-16(2,3)20-15(19)17-11-12(7-6-10-18)13-8-4-5-9-14(13)17/h4-5,8-9,12,18H,6-7,10-11H2,1-3H3/t12-/m0/s1
InChIKeyZCXSXLRKARGGQS-LBPRGKRZSA-N
MW277.36 g/mol
LogP3.30
Rot. Bonds3

About tert-butyl (3R)-3-(3-hydroxypropyl)-2,3-dihydroindole-1-carboxylate

tert-butyl (3R)-3-(3-hydroxypropyl)-2,3-dihydroindole-1-carboxylate (PubChem CID 155903983) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is tert-butyl (3R)-3-(3-hydroxypropyl)-2,3-dihydroindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-(3-hydroxypropyl)-2,3-dihydroindole-1-carboxylate
PubChem CID155903983
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Nametert-butyl (3R)-3-(3-hydroxypropyl)-2,3-dihydroindole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](CCCO)c2ccccc21
InChIInChI=1S/C16H23NO3/c1-16(2,3)20-15(19)17-11-12(7-6-10-18)13-8-4-5-9-14(13)17/h4-5,8-9,12,18H,6-7,10-11H2,1-3H3/t12-/m0/s1
InChIKeyZCXSXLRKARGGQS-LBPRGKRZSA-N
XLogP3.30
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-hexyl-2,3-dihydroindole-1-carboxylate
CID 171661748
tert-butyl (3S)-3-(3-methoxy-3-oxopropyl)-2,3-dihydroindole-1-carboxylate
CID 102513493
tert-butyl (3S)-3-amino-2,3-dihydroindole-1-carboxylate;hydrochloride
CID 139593173
tert-butyl 3-(2-methoxyprop-2-enyl)-2,3-dihydroindole-1-carboxylate
CID 89073245
tert-butyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dihydroindole-1-carboxylate
CID 134972074
tert-butyl 3-[(2,2,6,6-tetramethylpiperidin-1-yl)oxymethyl]-2,3-dihydroindole-1-carboxylate
CID 11741009
1-[3-(2-aminoethyl)-2,3-dihydroindol-1-yl]-2-[(2-methylpropan-2-yl)oxy]ethanone
CID 115949470
tert-butyl 4-amino-3,4-dihydro-2H-quinoline-1-carboxylate
CID 18337536
tert-butyl (4R)-4-hydroxy-3,4-dihydro-2H-quinoline-1-carboxylate
CID 124566960
tert-butyl 3-(2-hydroxyethyl)-4-nonoxy-2,3-dihydroindole-1-carboxylate
CID 10597437
3-(1-oxido-2,3-dihydroindol-3-yl)propan-1-ol
CID 88547477
tert-butyl (3S,4S)-3-hydroxy-4-[methyl(prop-2-ynyl)amino]-3,4-dihydro-2H-quinoline-1-carboxylate
CID 122154671

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-(3-hydroxypropyl)-2,3-dihydroindole-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-(3-hydroxypropyl)-2,3-dihydroindole-1-carboxylate (CID 155903983) is tert-butyl (3R)-3-(3-hydroxypropyl)-2,3-dihydroindole-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-(3-hydroxypropyl)-2,3-dihydroindole-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-(3-hydroxypropyl)-2,3-dihydroindole-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](CCCO)c2ccccc21.
What is the InChIKey of tert-butyl (3R)-3-(3-hydroxypropyl)-2,3-dihydroindole-1-carboxylate?
The InChIKey is ZCXSXLRKARGGQS-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H23NO3/c1-16(2,3)20-15(19)17-11-12(7-6-10-18)13-8-4-5-9-14(13)17/h4-5,8-9,12,18H,6-7,10-11H2,1-3H3/t12-/m0/s1.
What are the key properties of tert-butyl (3R)-3-(3-hydroxypropyl)-2,3-dihydroindole-1-carboxylate?
tert-butyl (3R)-3-(3-hydroxypropyl)-2,3-dihydroindole-1-carboxylate has a molecular weight of 277.36 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-(3-hydroxypropyl)-2,3-dihydroindole-1-carboxylate is sourced from PubChem (CID 155903983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).