tert-butyl 2-ethenyl-5-naphthalen-2-ylpyrrolidine-1-carboxylate

C21H25NO2 — CID 134960981

IUPACtert-butyl 2-ethenyl-5-naphthalen-2-ylpyrrolidine-1-carboxylate
SMILESC=CC1CCC(c2ccc3ccccc3c2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C21H25NO2/c1-5-18-12-13-19(22(18)20(23)24-21(2,3)4)17-11-10-15-8-6-7-9-16(15)14-17/h5-11,14,18-19H,1,12-13H2,2-4H3
InChIKeyVDXUPDBNDQYIAK-UHFFFAOYSA-N
MW323.44 g/mol
LogP5.47
Rot. Bonds2

About tert-butyl 2-ethenyl-5-naphthalen-2-ylpyrrolidine-1-carboxylate

tert-butyl 2-ethenyl-5-naphthalen-2-ylpyrrolidine-1-carboxylate (PubChem CID 134960981) has the molecular formula C21H25NO2 and a molecular weight of 323.44 g/mol. Its IUPAC name is tert-butyl 2-ethenyl-5-naphthalen-2-ylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-ethenyl-5-naphthalen-2-ylpyrrolidine-1-carboxylate
PubChem CID134960981
Molecular FormulaC21H25NO2
Molecular Weight323.44 g/mol
Exact Mass323.19
IUPAC Nametert-butyl 2-ethenyl-5-naphthalen-2-ylpyrrolidine-1-carboxylate
SMILESC=CC1CCC(c2ccc3ccccc3c2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C21H25NO2/c1-5-18-12-13-19(22(18)20(23)24-21(2,3)4)17-11-10-15-8-6-7-9-16(15)14-17/h5-11,14,18-19H,1,12-13H2,2-4H3
InChIKeyVDXUPDBNDQYIAK-UHFFFAOYSA-N
XLogP5.47
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.44
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(2-Naphthalenylmethyl)-1-piperazinecarboxylic acid ethyl ester
CID 782428
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CID 12589047
(5R)-3-[[4-[2-[(dimethylamino)methyl]phenyl]phenyl]methyl]-5-methyl-1,3-oxazolidin-2-one
CID 44591813
(R)-N-Boc-2-phenylpyrrolidine
CID 24859471
tert-butyl N-(2-amino-2-(naphthalen-2-yl)ethyl)carbamate
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tert-butyl 5-ethynyl-2,3-dihydro-1H-isoindole-2-carboxylate
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5,5-dimethylhex-3-ynyl N-ethyl-N-(naphthalen-1-ylmethyl)carbamate
CID 10246470
4-(Hydroxymethyl)-3-[(4-methyl-1-naphthyl)methyl]-1,3-oxazolidin-2-one
CID 72874332
tert-butyl N-[(1R)-1-naphthalen-1-ylethyl]-N-[3-[3-(trifluoromethyl)phenyl]propyl]carbamate
CID 44632909
Tert-butyl 2-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate
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Tert-butyl 2-phenylpyrrolidine-1-carboxylate
CID 3772557

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-ethenyl-5-naphthalen-2-ylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-ethenyl-5-naphthalen-2-ylpyrrolidine-1-carboxylate (CID 134960981) is tert-butyl 2-ethenyl-5-naphthalen-2-ylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-ethenyl-5-naphthalen-2-ylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-ethenyl-5-naphthalen-2-ylpyrrolidine-1-carboxylate is C=CC1CCC(c2ccc3ccccc3c2)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-ethenyl-5-naphthalen-2-ylpyrrolidine-1-carboxylate?
The InChIKey is VDXUPDBNDQYIAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO2/c1-5-18-12-13-19(22(18)20(23)24-21(2,3)4)17-11-10-15-8-6-7-9-16(15)14-17/h5-11,14,18-19H,1,12-13H2,2-4H3.
What are the key properties of tert-butyl 2-ethenyl-5-naphthalen-2-ylpyrrolidine-1-carboxylate?
tert-butyl 2-ethenyl-5-naphthalen-2-ylpyrrolidine-1-carboxylate has a molecular weight of 323.44 g/mol, XLogP of 5.47, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-ethenyl-5-naphthalen-2-ylpyrrolidine-1-carboxylate is sourced from PubChem (CID 134960981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).