tert-butyl N-[(2S)-4-bromo-2-(1-hydroxyethyl)-1,3-dihydroinden-2-yl]carbamate

C16H22BrNO3 — CID 58467242

IUPACtert-butyl N-[(2S)-4-bromo-2-(1-hydroxyethyl)-1,3-dihydroinden-2-yl]carbamate
SMILESCC(O)[C@]1(NC(=O)OC(C)(C)C)Cc2cccc(Br)c2C1
InChIInChI=1S/C16H22BrNO3/c1-10(19)16(18-14(20)21-15(2,3)4)8-11-6-5-7-13(17)12(11)9-16/h5-7,10,19H,8-9H2,1-4H3,(H,18,20)/t10?,16-/m0/s1
InChIKeyUFTCUKTXGUYHLX-CSPPYYTDSA-N
MW356.26 g/mol
LogP3.19
Rot. Bonds2

About tert-butyl N-[(2S)-4-bromo-2-(1-hydroxyethyl)-1,3-dihydroinden-2-yl]carbamate

tert-butyl N-[(2S)-4-bromo-2-(1-hydroxyethyl)-1,3-dihydroinden-2-yl]carbamate (PubChem CID 58467242) has the molecular formula C16H22BrNO3 and a molecular weight of 356.26 g/mol. Its IUPAC name is tert-butyl N-[(2S)-4-bromo-2-(1-hydroxyethyl)-1,3-dihydroinden-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-4-bromo-2-(1-hydroxyethyl)-1,3-dihydroinden-2-yl]carbamate
PubChem CID58467242
Molecular FormulaC16H22BrNO3
Molecular Weight356.26 g/mol
Exact Mass355.08
IUPAC Nametert-butyl N-[(2S)-4-bromo-2-(1-hydroxyethyl)-1,3-dihydroinden-2-yl]carbamate
SMILESCC(O)[C@]1(NC(=O)OC(C)(C)C)Cc2cccc(Br)c2C1
InChIInChI=1S/C16H22BrNO3/c1-10(19)16(18-14(20)21-15(2,3)4)8-11-6-5-7-13(17)12(11)9-16/h5-7,10,19H,8-9H2,1-4H3,(H,18,20)/t10?,16-/m0/s1
InChIKeyUFTCUKTXGUYHLX-CSPPYYTDSA-N
XLogP3.19
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.26
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze tert-butyl N-[(2S)-4-bromo-2-(1-hydroxyethyl)-1,3-dihydroinden-2-yl]carbamate with MolForge

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Related Compounds

CID 159551493
CID 159551493
dimethyl 7,15-bis[(2-methylpropan-2-yl)oxycarbonylamino]tetracyclo[7.7.2.05,17.013,18]octadeca-1(17),2,4,9,11,13(18)-hexaene-7,15-dicarboxylate
CID 100949582
2-(2-amino-5-bromo-3,4-dihydro-1H-naphthalen-2-yl)ethanol;tert-butyl N-[5-bromo-2-(2-hydroxyethyl)-3,4-dihydro-1H-naphthalen-2-yl]carbamate
CID 159010200
tert-butyl N-[1-(1-hydroxy-2-methylpropyl)cyclopropyl]carbamate
CID 167733960
tert-butyl N-(2-cyano-1,3-dihydroinden-2-yl)carbamate
CID 164650703
tert-butyl N-(1-propan-2-ylcyclopropyl)carbamate
CID 20811777
tert-butyl N-(1-bromo-6-oxo-5,7,8,9-tetrahydrobenzo[7]annulen-7-yl)carbamate
CID 67132756
tert-butyl N-[(1R)-7-bromo-2,3-dihydro-1H-inden-1-yl]carbamate
CID 125470418
chloromethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dihydroindene-2-carboxylate
CID 165438952
tert-butyl N-[4-(1-hydroxyethyl)oxepan-4-yl]carbamate
CID 170203824
1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydroindene-1-carboxylic acid
CID 2733195
tert-butyl N-(2,8-diethyl-3,4-dihydro-1H-naphthalen-2-yl)carbamate
CID 91156765

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-4-bromo-2-(1-hydroxyethyl)-1,3-dihydroinden-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-4-bromo-2-(1-hydroxyethyl)-1,3-dihydroinden-2-yl]carbamate (CID 58467242) is tert-butyl N-[(2S)-4-bromo-2-(1-hydroxyethyl)-1,3-dihydroinden-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-4-bromo-2-(1-hydroxyethyl)-1,3-dihydroinden-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-4-bromo-2-(1-hydroxyethyl)-1,3-dihydroinden-2-yl]carbamate is CC(O)[C@]1(NC(=O)OC(C)(C)C)Cc2cccc(Br)c2C1.
What is the InChIKey of tert-butyl N-[(2S)-4-bromo-2-(1-hydroxyethyl)-1,3-dihydroinden-2-yl]carbamate?
The InChIKey is UFTCUKTXGUYHLX-CSPPYYTDSA-N. The full InChI is InChI=1S/C16H22BrNO3/c1-10(19)16(18-14(20)21-15(2,3)4)8-11-6-5-7-13(17)12(11)9-16/h5-7,10,19H,8-9H2,1-4H3,(H,18,20)/t10?,16-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-4-bromo-2-(1-hydroxyethyl)-1,3-dihydroinden-2-yl]carbamate?
tert-butyl N-[(2S)-4-bromo-2-(1-hydroxyethyl)-1,3-dihydroinden-2-yl]carbamate has a molecular weight of 356.26 g/mol, XLogP of 3.19, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-4-bromo-2-(1-hydroxyethyl)-1,3-dihydroinden-2-yl]carbamate is sourced from PubChem (CID 58467242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).