tert-butyl N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamate

C14H19NO3 — CID 11021276

IUPACtert-butyl N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIInChI=1S/C14H19NO3/c1-14(2,3)18-13(17)15-12-10-7-5-4-6-9(10)8-11(12)16/h4-7,11-12,16H,8H2,1-3H3,(H,15,17)/t11-,12+/m1/s1
InChIKeyROUONLKDWVQKNB-NEPJUHHUSA-N
MW249.31 g/mol
LogP2.17
Rot. Bonds1

About tert-butyl N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamate

tert-butyl N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamate (PubChem CID 11021276) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is tert-butyl N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamate
PubChem CID11021276
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Nametert-butyl N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIInChI=1S/C14H19NO3/c1-14(2,3)18-13(17)15-12-10-7-5-4-6-9(10)8-11(12)16/h4-7,11-12,16H,8H2,1-3H3,(H,15,17)/t11-,12+/m1/s1
InChIKeyROUONLKDWVQKNB-NEPJUHHUSA-N
XLogP2.17
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze tert-butyl N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamate?
The IUPAC name of tert-butyl N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamate (CID 11021276) is tert-butyl N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1c2ccccc2C[C@H]1O.
What is the InChIKey of tert-butyl N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamate?
The InChIKey is ROUONLKDWVQKNB-NEPJUHHUSA-N. The full InChI is InChI=1S/C14H19NO3/c1-14(2,3)18-13(17)15-12-10-7-5-4-6-9(10)8-11(12)16/h4-7,11-12,16H,8H2,1-3H3,(H,15,17)/t11-,12+/m1/s1.
What are the key properties of tert-butyl N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamate?
tert-butyl N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamate has a molecular weight of 249.31 g/mol, XLogP of 2.17, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamate is sourced from PubChem (CID 11021276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).