tert-butyl 2-[4-(3-methylphenyl)-2,5-dihydro-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

C19H27N3O2 — CID 90715149

IUPACtert-butyl 2-[4-(3-methylphenyl)-2,5-dihydro-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCc1cccc(C2=NC(C3CCCN3C(=O)OC(C)(C)C)NC2)c1
InChIInChI=1S/C19H27N3O2/c1-13-7-5-8-14(11-13)15-12-20-17(21-15)16-9-6-10-22(16)18(23)24-19(2,3)4/h5,7-8,11,16-17,20H,6,9-10,12H2,1-4H3
InChIKeyITAZZBUYVCGGMC-UHFFFAOYSA-N
MW329.44 g/mol
LogP3.11
Rot. Bonds2

About tert-butyl 2-[4-(3-methylphenyl)-2,5-dihydro-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl 2-[4-(3-methylphenyl)-2,5-dihydro-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 90715149) has the molecular formula C19H27N3O2 and a molecular weight of 329.44 g/mol. Its IUPAC name is tert-butyl 2-[4-(3-methylphenyl)-2,5-dihydro-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[4-(3-methylphenyl)-2,5-dihydro-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
PubChem CID90715149
Molecular FormulaC19H27N3O2
Molecular Weight329.44 g/mol
Exact Mass329.21
IUPAC Nametert-butyl 2-[4-(3-methylphenyl)-2,5-dihydro-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCc1cccc(C2=NC(C3CCCN3C(=O)OC(C)(C)C)NC2)c1
InChIInChI=1S/C19H27N3O2/c1-13-7-5-8-14(11-13)15-12-20-17(21-15)16-9-6-10-22(16)18(23)24-19(2,3)4/h5,7-8,11,16-17,20H,6,9-10,12H2,1-4H3
InChIKeyITAZZBUYVCGGMC-UHFFFAOYSA-N
XLogP3.11
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-(5-benzylpyrrolidin-3-yl)-N-(2-fluoroethyl)carbamate
CID 89158939
methyl N-[2-[4,4-difluoro-2-(3-methyl-5-phenyl-2,4-dihydroimidazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 123862162
tert-butyl N-(6-phenyl-2,3,4,5-tetrahydropyridin-5-yl)carbamate
CID 20806989
tert-butyl (2R)-2-methyl-1-(2-phenylethylcarbamoyl)pyrrolidin-1-ium-1-carboxylate
CID 57018676
tert-butyl (2S,3R)-3-amino-2-benzyl-5-prop-2-enylpyrrolidine-1-carboxylate
CID 59301158
tert-butyl (2S,3R)-3-amino-2-benzyl-5-methylpyrrolidine-1-carboxylate
CID 59301160
tert-butyl (2S,3R)-3-amino-2-benzylpyrrolidine-1-carboxylate
CID 59301161
Methyl-((3RS,4SR)-4-phenyl-pyrrolidin-3-yl)-carbamic acid tert-butyl ester
CID 59312404
tert-butyl (2S)-2-[(2-phenylethylamino)methyl]pyrrolidine-1-carboxylate
CID 59423252
Rac-methyl-((3s,4r)-4-phenyl-pyrrolidin-3-yl)-carbamic acid tert-butyl ester
CID 67025570
tert-butyl 4-[(5R)-5-(3-methylphenyl)-2-oxoimidazolidin-1-yl]piperidine-1-carboxylate
CID 69494260
Tert-butyl 4-[5-(3-methylphenyl)-2-oxoimidazolidin-1-yl]piperidine-1-carboxylate
CID 69494262

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-(3-methylphenyl)-2,5-dihydro-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[4-(3-methylphenyl)-2,5-dihydro-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (CID 90715149) is tert-butyl 2-[4-(3-methylphenyl)-2,5-dihydro-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[4-(3-methylphenyl)-2,5-dihydro-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[4-(3-methylphenyl)-2,5-dihydro-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is Cc1cccc(C2=NC(C3CCCN3C(=O)OC(C)(C)C)NC2)c1.
What is the InChIKey of tert-butyl 2-[4-(3-methylphenyl)-2,5-dihydro-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is ITAZZBUYVCGGMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O2/c1-13-7-5-8-14(11-13)15-12-20-17(21-15)16-9-6-10-22(16)18(23)24-19(2,3)4/h5,7-8,11,16-17,20H,6,9-10,12H2,1-4H3.
What are the key properties of tert-butyl 2-[4-(3-methylphenyl)-2,5-dihydro-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
tert-butyl 2-[4-(3-methylphenyl)-2,5-dihydro-1H-imidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 329.44 g/mol, XLogP of 3.11, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-(3-methylphenyl)-2,5-dihydro-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 90715149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).