tert-butyl 2-(2-methylphenyl)pyrrolidine-1-carboxylate;ethane

C18H29NO2 — CID 144843357

IUPACtert-butyl 2-(2-methylphenyl)pyrrolidine-1-carboxylate;ethane
SMILESCC.Cc1ccccc1C1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H23NO2.C2H6/c1-12-8-5-6-9-13(12)14-10-7-11-17(14)15(18)19-16(2,3)4;1-2/h5-6,8-9,14H,7,10-11H2,1-4H3;1-2H3
InChIKeyLYFWWUYUCUMRII-UHFFFAOYSA-N
MW291.44 g/mol
LogP5.09
Rot. Bonds1

About tert-butyl 2-(2-methylphenyl)pyrrolidine-1-carboxylate;ethane

tert-butyl 2-(2-methylphenyl)pyrrolidine-1-carboxylate;ethane (PubChem CID 144843357) has the molecular formula C18H29NO2 and a molecular weight of 291.44 g/mol. Its IUPAC name is tert-butyl 2-(2-methylphenyl)pyrrolidine-1-carboxylate;ethane.

Molecular Properties

Compound Nametert-butyl 2-(2-methylphenyl)pyrrolidine-1-carboxylate;ethane
PubChem CID144843357
Molecular FormulaC18H29NO2
Molecular Weight291.44 g/mol
Exact Mass291.22
IUPAC Nametert-butyl 2-(2-methylphenyl)pyrrolidine-1-carboxylate;ethane
SMILESCC.Cc1ccccc1C1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H23NO2.C2H6/c1-12-8-5-6-9-13(12)14-10-7-11-17(14)15(18)19-16(2,3)4;1-2/h5-6,8-9,14H,7,10-11H2,1-4H3;1-2H3
InChIKeyLYFWWUYUCUMRII-UHFFFAOYSA-N
XLogP5.09
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500291.44
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl (2R)-2-(2-aminophenyl)pyrrolidine-1-carboxylate
CID 34178068
tert-butyl 2-(2-propan-2-ylphenyl)pyrrolidine-1-carboxylate
CID 155600402
tert-butyl (2R)-2-(2-methoxycarbonylphenyl)pyrrolidine-1-carboxylate
CID 53469483
tert-butyl (2S)-2-phenylpyrrolidine-1-carboxylate
CID 10999368
tert-butyl 2-(3-ethyl-2-methylphenyl)pyrrolidine-1-carboxylate
CID 143322624
tert-butyl (2S)-2-[2-(2-methylpropyl)phenyl]pyrrolidine-1-carboxylate
CID 164551544
tert-butyl (2S)-2-(2-pyridin-4-ylphenyl)pyrrolidine-1-carboxylate
CID 164551558
3-amino-2,2-dimethyl-1-[2-(2-methylphenyl)pyrrolidin-1-yl]propan-1-one
CID 115426438
tert-butyl 2-[2-(hydroxymethyl)phenyl]azepane-1-carboxylate
CID 170947825
tert-butyl 2-(8-methyl-2-phenylquinolin-3-yl)pyrrolidine-1-carboxylate
CID 122441824
tert-butyl 4,4-dimethyl-2-(2-methylphenyl)pyrrolidine-1-carboxylate
CID 164551205
[(2R)-2-(2-methylphenyl)pyrrolidin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone
CID 93373362

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2-methylphenyl)pyrrolidine-1-carboxylate;ethane?
The IUPAC name of tert-butyl 2-(2-methylphenyl)pyrrolidine-1-carboxylate;ethane (CID 144843357) is tert-butyl 2-(2-methylphenyl)pyrrolidine-1-carboxylate;ethane.
What is the SMILES notation for tert-butyl 2-(2-methylphenyl)pyrrolidine-1-carboxylate;ethane?
The canonical SMILES for tert-butyl 2-(2-methylphenyl)pyrrolidine-1-carboxylate;ethane is CC.Cc1ccccc1C1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(2-methylphenyl)pyrrolidine-1-carboxylate;ethane?
The InChIKey is LYFWWUYUCUMRII-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2.C2H6/c1-12-8-5-6-9-13(12)14-10-7-11-17(14)15(18)19-16(2,3)4;1-2/h5-6,8-9,14H,7,10-11H2,1-4H3;1-2H3.
What are the key properties of tert-butyl 2-(2-methylphenyl)pyrrolidine-1-carboxylate;ethane?
tert-butyl 2-(2-methylphenyl)pyrrolidine-1-carboxylate;ethane has a molecular weight of 291.44 g/mol, XLogP of 5.09, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2-methylphenyl)pyrrolidine-1-carboxylate;ethane is sourced from PubChem (CID 144843357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).