tert-butyl (2S)-2-[(6R)-5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-6-yl]pyrrolidine-1-carboxylate

C20H27NO3 — CID 51688083

IUPACtert-butyl (2S)-2-[(6R)-5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-6-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1[C@H]1CCCc2ccccc2C1=O
InChIInChI=1S/C20H27NO3/c1-20(2,3)24-19(23)21-13-7-12-17(21)16-11-6-9-14-8-4-5-10-15(14)18(16)22/h4-5,8,10,16-17H,6-7,9,11-13H2,1-3H3/t16-,17+/m1/s1
InChIKeyFKVXZDFVERTKAL-SJORKVTESA-N
MW329.44 g/mol
LogP4.22
Rot. Bonds1

About tert-butyl (2S)-2-[(6R)-5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-6-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[(6R)-5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-6-yl]pyrrolidine-1-carboxylate (PubChem CID 51688083) has the molecular formula C20H27NO3 and a molecular weight of 329.44 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(6R)-5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-6-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(6R)-5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-6-yl]pyrrolidine-1-carboxylate
PubChem CID51688083
Molecular FormulaC20H27NO3
Molecular Weight329.44 g/mol
Exact Mass329.20
IUPAC Nametert-butyl (2S)-2-[(6R)-5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-6-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1[C@H]1CCCc2ccccc2C1=O
InChIInChI=1S/C20H27NO3/c1-20(2,3)24-19(23)21-13-7-12-17(21)16-11-6-9-14-8-4-5-10-15(14)18(16)22/h4-5,8,10,16-17H,6-7,9,11-13H2,1-3H3/t16-,17+/m1/s1
InChIKeyFKVXZDFVERTKAL-SJORKVTESA-N
XLogP4.22
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl (2S)-2-[(6R)-5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-6-yl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

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tert-butyl (2S)-2-phenylpyrrolidine-1-carboxylate
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tert-butyl 2-(3-oxocyclopentyl)pyrrolidine-1-carboxylate
CID 139022722
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(6R)-5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-6-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(6R)-5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-6-yl]pyrrolidine-1-carboxylate (CID 51688083) is tert-butyl (2S)-2-[(6R)-5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-6-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(6R)-5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-6-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(6R)-5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-6-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1[C@H]1CCCc2ccccc2C1=O.
What is the InChIKey of tert-butyl (2S)-2-[(6R)-5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-6-yl]pyrrolidine-1-carboxylate?
The InChIKey is FKVXZDFVERTKAL-SJORKVTESA-N. The full InChI is InChI=1S/C20H27NO3/c1-20(2,3)24-19(23)21-13-7-12-17(21)16-11-6-9-14-8-4-5-10-15(14)18(16)22/h4-5,8,10,16-17H,6-7,9,11-13H2,1-3H3/t16-,17+/m1/s1.
What are the key properties of tert-butyl (2S)-2-[(6R)-5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-6-yl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[(6R)-5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-6-yl]pyrrolidine-1-carboxylate has a molecular weight of 329.44 g/mol, XLogP of 4.22, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(6R)-5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-6-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 51688083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).