tert-butyl N-[[(1S)-4-cyano-5-fluoro-2,3-dihydro-1H-inden-1-yl]methyl]-N-prop-2-enylcarbamate

C19H23FN2O2 — CID 125499288

IUPACtert-butyl N-[[(1S)-4-cyano-5-fluoro-2,3-dihydro-1H-inden-1-yl]methyl]-N-prop-2-enylcarbamate
SMILESC=CCN(C[C@H]1CCc2c1ccc(F)c2C#N)C(=O)OC(C)(C)C
InChIInChI=1S/C19H23FN2O2/c1-5-10-22(18(23)24-19(2,3)4)12-13-6-7-15-14(13)8-9-17(20)16(15)11-21/h5,8-9,13H,1,6-7,10,12H2,2-4H3/t13-/m1/s1
InChIKeyDKVUZOBQTIAQGE-CYBMUJFWSA-N
MW330.40 g/mol
LogP4.15
Rot. Bonds4

About tert-butyl N-[[(1S)-4-cyano-5-fluoro-2,3-dihydro-1H-inden-1-yl]methyl]-N-prop-2-enylcarbamate

tert-butyl N-[[(1S)-4-cyano-5-fluoro-2,3-dihydro-1H-inden-1-yl]methyl]-N-prop-2-enylcarbamate (PubChem CID 125499288) has the molecular formula C19H23FN2O2 and a molecular weight of 330.40 g/mol. Its IUPAC name is tert-butyl N-[[(1S)-4-cyano-5-fluoro-2,3-dihydro-1H-inden-1-yl]methyl]-N-prop-2-enylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[(1S)-4-cyano-5-fluoro-2,3-dihydro-1H-inden-1-yl]methyl]-N-prop-2-enylcarbamate
PubChem CID125499288
Molecular FormulaC19H23FN2O2
Molecular Weight330.40 g/mol
Exact Mass330.17
IUPAC Nametert-butyl N-[[(1S)-4-cyano-5-fluoro-2,3-dihydro-1H-inden-1-yl]methyl]-N-prop-2-enylcarbamate
SMILESC=CCN(C[C@H]1CCc2c1ccc(F)c2C#N)C(=O)OC(C)(C)C
InChIInChI=1S/C19H23FN2O2/c1-5-10-22(18(23)24-19(2,3)4)12-13-6-7-15-14(13)8-9-17(20)16(15)11-21/h5,8-9,13H,1,6-7,10,12H2,2-4H3/t13-/m1/s1
InChIKeyDKVUZOBQTIAQGE-CYBMUJFWSA-N
XLogP4.15
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.40
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl N-[[(1S)-4-cyano-5-fluoro-2,3-dihydro-1H-inden-1-yl]methyl]-N-prop-2-enylcarbamate 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)-4-cyano-5-fluoro-2,3-dihydro-1H-inden-1-yl]methyl]-N-prop-2-enylcarbamate?
The IUPAC name of tert-butyl N-[[(1S)-4-cyano-5-fluoro-2,3-dihydro-1H-inden-1-yl]methyl]-N-prop-2-enylcarbamate (CID 125499288) is tert-butyl N-[[(1S)-4-cyano-5-fluoro-2,3-dihydro-1H-inden-1-yl]methyl]-N-prop-2-enylcarbamate.
What is the SMILES notation for tert-butyl N-[[(1S)-4-cyano-5-fluoro-2,3-dihydro-1H-inden-1-yl]methyl]-N-prop-2-enylcarbamate?
The canonical SMILES for tert-butyl N-[[(1S)-4-cyano-5-fluoro-2,3-dihydro-1H-inden-1-yl]methyl]-N-prop-2-enylcarbamate is C=CCN(C[C@H]1CCc2c1ccc(F)c2C#N)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[(1S)-4-cyano-5-fluoro-2,3-dihydro-1H-inden-1-yl]methyl]-N-prop-2-enylcarbamate?
The InChIKey is DKVUZOBQTIAQGE-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H23FN2O2/c1-5-10-22(18(23)24-19(2,3)4)12-13-6-7-15-14(13)8-9-17(20)16(15)11-21/h5,8-9,13H,1,6-7,10,12H2,2-4H3/t13-/m1/s1.
What are the key properties of tert-butyl N-[[(1S)-4-cyano-5-fluoro-2,3-dihydro-1H-inden-1-yl]methyl]-N-prop-2-enylcarbamate?
tert-butyl N-[[(1S)-4-cyano-5-fluoro-2,3-dihydro-1H-inden-1-yl]methyl]-N-prop-2-enylcarbamate has a molecular weight of 330.40 g/mol, XLogP of 4.15, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(1S)-4-cyano-5-fluoro-2,3-dihydro-1H-inden-1-yl]methyl]-N-prop-2-enylcarbamate is sourced from PubChem (CID 125499288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).