tert-butyl 2-(3-ethyl-2-methylphenyl)pyrrolidine-1-carboxylate

C18H27NO2 — CID 143322624

IUPACtert-butyl 2-(3-ethyl-2-methylphenyl)pyrrolidine-1-carboxylate
SMILESCCc1cccc(C2CCCN2C(=O)OC(C)(C)C)c1C
InChIInChI=1S/C18H27NO2/c1-6-14-9-7-10-15(13(14)2)16-11-8-12-19(16)17(20)21-18(3,4)5/h7,9-10,16H,6,8,11-12H2,1-5H3
InChIKeyMFYJPKKYSCEDTF-UHFFFAOYSA-N
MW289.42 g/mol
LogP4.63
Rot. Bonds2

About tert-butyl 2-(3-ethyl-2-methylphenyl)pyrrolidine-1-carboxylate

tert-butyl 2-(3-ethyl-2-methylphenyl)pyrrolidine-1-carboxylate (PubChem CID 143322624) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is tert-butyl 2-(3-ethyl-2-methylphenyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(3-ethyl-2-methylphenyl)pyrrolidine-1-carboxylate
PubChem CID143322624
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Nametert-butyl 2-(3-ethyl-2-methylphenyl)pyrrolidine-1-carboxylate
SMILESCCc1cccc(C2CCCN2C(=O)OC(C)(C)C)c1C
InChIInChI=1S/C18H27NO2/c1-6-14-9-7-10-15(13(14)2)16-11-8-12-19(16)17(20)21-18(3,4)5/h7,9-10,16H,6,8,11-12H2,1-5H3
InChIKeyMFYJPKKYSCEDTF-UHFFFAOYSA-N
XLogP4.63
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl 2-(2-methylphenyl)pyrrolidine-1-carboxylate;ethane
CID 144843357
tert-butyl (2S)-2-[2-(2-methylpropyl)phenyl]pyrrolidine-1-carboxylate
CID 164551544
tert-butyl 2-[2-(hydroxymethyl)phenyl]azepane-1-carboxylate
CID 170947825
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-(2-methyl-6-sulfanylidene-1H-pyridin-3-yl)pyrrolidine-1-carboxylate
CID 102542729
tert-butyl 2-(2,4-difluorophenyl)pyrrolidine-1-carboxylate
CID 118337502
tert-butyl 2-(3-ethoxycarbonylphenyl)pyrrolidine-1-carboxylate
CID 74889513
tert-butyl (2S)-2-(2-pyridin-4-ylphenyl)pyrrolidine-1-carboxylate
CID 164551558
3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]benzoic acid
CID 45073984

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3-ethyl-2-methylphenyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(3-ethyl-2-methylphenyl)pyrrolidine-1-carboxylate (CID 143322624) is tert-butyl 2-(3-ethyl-2-methylphenyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(3-ethyl-2-methylphenyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(3-ethyl-2-methylphenyl)pyrrolidine-1-carboxylate is CCc1cccc(C2CCCN2C(=O)OC(C)(C)C)c1C.
What is the InChIKey of tert-butyl 2-(3-ethyl-2-methylphenyl)pyrrolidine-1-carboxylate?
The InChIKey is MFYJPKKYSCEDTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO2/c1-6-14-9-7-10-15(13(14)2)16-11-8-12-19(16)17(20)21-18(3,4)5/h7,9-10,16H,6,8,11-12H2,1-5H3.
What are the key properties of tert-butyl 2-(3-ethyl-2-methylphenyl)pyrrolidine-1-carboxylate?
tert-butyl 2-(3-ethyl-2-methylphenyl)pyrrolidine-1-carboxylate has a molecular weight of 289.42 g/mol, XLogP of 4.63, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3-ethyl-2-methylphenyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 143322624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).