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

C13H13NO3 — CID 102177606

IUPACprop-2-ynyl N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamate
SMILESC#CCOC(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIInChI=1S/C13H13NO3/c1-2-7-17-13(16)14-12-10-6-4-3-5-9(10)8-11(12)15/h1,3-6,11-12,15H,7-8H2,(H,14,16)/t11-,12+/m1/s1
InChIKeyWPVACLDCXPZLGL-NEPJUHHUSA-N
MW231.25 g/mol
LogP1.00
Rot. Bonds2

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

prop-2-ynyl N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamate (PubChem CID 102177606) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is prop-2-ynyl N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamate.

Molecular Properties

Compound Nameprop-2-ynyl N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamate
PubChem CID102177606
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Nameprop-2-ynyl N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamate
SMILESC#CCOC(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIInChI=1S/C13H13NO3/c1-2-7-17-13(16)14-12-10-6-4-3-5-9(10)8-11(12)15/h1,3-6,11-12,15H,7-8H2,(H,14,16)/t11-,12+/m1/s1
InChIKeyWPVACLDCXPZLGL-NEPJUHHUSA-N
XLogP1.00
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3aS-cis)-(-)-3,3a,8,8a-Tetrahydro-2H-indeno[1,2-d]oxazol-2-one
CID 10954036
(3aR-cis)-(+)-3,3a,8,8a-Tetrahydro-2H-indeno[1,2-d]oxazol-2-one
CID 11789720
1,3a,4,8b-Tetrahydroindeno[1,2-d]oxazol-2-one
CID 4377951
rac-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]acetamide
CID 11030622
N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]acetamide
CID 22874977
1-(2-hydroxypropylamino)-2,3-dihydro-1H-inden-2-ol
CID 244373
tert-butyl N-((1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl)carbamate
CID 11021276
tert-Butyl ((1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl)carbamate
CID 17998891
(1S,2R)-1-(methylamino)-2,3-dihydro-1H-inden-2-ol hydrochloride
CID 155820296
(1R,2S)-1-(methylamino)-2,3-dihydro-1H-inden-2-ol hydrochloride
CID 155858608
rac-tert-butyl N-((1R,2S)-1-hydroxy-2,3-dihydro-1H-inden-2-yl)carbamate
CID 165885854
N-[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2,2-dimethylpropanamide
CID 168788108

Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamate?
The IUPAC name of prop-2-ynyl N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamate (CID 102177606) is prop-2-ynyl N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamate.
What is the SMILES notation for prop-2-ynyl N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamate?
The canonical SMILES for prop-2-ynyl N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamate is C#CCOC(=O)N[C@H]1c2ccccc2C[C@H]1O.
What is the InChIKey of prop-2-ynyl N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamate?
The InChIKey is WPVACLDCXPZLGL-NEPJUHHUSA-N. The full InChI is InChI=1S/C13H13NO3/c1-2-7-17-13(16)14-12-10-6-4-3-5-9(10)8-11(12)15/h1,3-6,11-12,15H,7-8H2,(H,14,16)/t11-,12+/m1/s1.
What are the key properties of prop-2-ynyl N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamate?
prop-2-ynyl N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamate has a molecular weight of 231.25 g/mol, XLogP of 1.00, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamate is sourced from PubChem (CID 102177606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).