tert-butyl 2-(4-ethylidene-5-methylidene-6,7-dihydro-1H-benzimidazol-2-yl)pyrrolidine-1-carboxylate

C19H27N3O2 — CID 123475896

IUPACtert-butyl 2-(4-ethylidene-5-methylidene-6,7-dihydro-1H-benzimidazol-2-yl)pyrrolidine-1-carboxylate
SMILESC=C1CCc2[nH]c(C3CCCN3C(=O)OC(C)(C)C)nc2C1=CC
InChIInChI=1S/C19H27N3O2/c1-6-13-12(2)9-10-14-16(13)21-17(20-14)15-8-7-11-22(15)18(23)24-19(3,4)5/h6,15H,2,7-11H2,1,3-5H3,(H,20,21)
InChIKeyABLIJWKRKPLSND-UHFFFAOYSA-N
MW329.44 g/mol
LogP4.39
Rot. Bonds1

About tert-butyl 2-(4-ethylidene-5-methylidene-6,7-dihydro-1H-benzimidazol-2-yl)pyrrolidine-1-carboxylate

tert-butyl 2-(4-ethylidene-5-methylidene-6,7-dihydro-1H-benzimidazol-2-yl)pyrrolidine-1-carboxylate (PubChem CID 123475896) has the molecular formula C19H27N3O2 and a molecular weight of 329.44 g/mol. Its IUPAC name is tert-butyl 2-(4-ethylidene-5-methylidene-6,7-dihydro-1H-benzimidazol-2-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(4-ethylidene-5-methylidene-6,7-dihydro-1H-benzimidazol-2-yl)pyrrolidine-1-carboxylate
PubChem CID123475896
Molecular FormulaC19H27N3O2
Molecular Weight329.44 g/mol
Exact Mass329.21
IUPAC Nametert-butyl 2-(4-ethylidene-5-methylidene-6,7-dihydro-1H-benzimidazol-2-yl)pyrrolidine-1-carboxylate
SMILESC=C1CCc2[nH]c(C3CCCN3C(=O)OC(C)(C)C)nc2C1=CC
InChIInChI=1S/C19H27N3O2/c1-6-13-12(2)9-10-14-16(13)21-17(20-14)15-8-7-11-22(15)18(23)24-19(3,4)5/h6,15H,2,7-11H2,1,3-5H3,(H,20,21)
InChIKeyABLIJWKRKPLSND-UHFFFAOYSA-N
XLogP4.39
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 2-(4-methyl-1,4,5,6-tetrahydrocyclopenta[d]imidazol-2-yl)pyrrolidine-1-carboxylate
CID 102970187
tert-butyl (2S)-2-(4-methyl-1,4,5,6-tetrahydrocyclopenta[d]imidazol-2-yl)pyrrolidine-1-carboxylate
CID 102970203
tert-butyl 2-(4-methyl-4,6-dihydro-1H-furo[3,4-d]imidazol-2-yl)pyrrolidine-1-carboxylate
CID 102970356
tert-butyl 2-(4,5-diiodo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate
CID 66982217
tert-butyl (2S)-2-(4,5-diethyl-1H-imidazol-2-yl)pyrrolidine-1-carboxylate
CID 102970080
tert-butyl 2-(7-bromo-3,4-dihydrochromeno[3,4-d]imidazol-2-yl)pyrrolidine-1-carboxylate
CID 76619650
tert-butyl (2S)-2-[4-(4-bromophenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 59166325
tert-butyl 2-[6-[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 59610695
tert-butyl (2S)-2-[7-[2-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 66828721
2-[7-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylic acid
CID 66982012
tert-butyl 2-[5-methyl-4-[4-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 25229877
tert-butyl (2S)-2-(6-prop-2-enyl-1H-benzimidazol-2-yl)pyrrolidine-1-carboxylate
CID 170985706

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4-ethylidene-5-methylidene-6,7-dihydro-1H-benzimidazol-2-yl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(4-ethylidene-5-methylidene-6,7-dihydro-1H-benzimidazol-2-yl)pyrrolidine-1-carboxylate (CID 123475896) is tert-butyl 2-(4-ethylidene-5-methylidene-6,7-dihydro-1H-benzimidazol-2-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(4-ethylidene-5-methylidene-6,7-dihydro-1H-benzimidazol-2-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(4-ethylidene-5-methylidene-6,7-dihydro-1H-benzimidazol-2-yl)pyrrolidine-1-carboxylate is C=C1CCc2[nH]c(C3CCCN3C(=O)OC(C)(C)C)nc2C1=CC.
What is the InChIKey of tert-butyl 2-(4-ethylidene-5-methylidene-6,7-dihydro-1H-benzimidazol-2-yl)pyrrolidine-1-carboxylate?
The InChIKey is ABLIJWKRKPLSND-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O2/c1-6-13-12(2)9-10-14-16(13)21-17(20-14)15-8-7-11-22(15)18(23)24-19(3,4)5/h6,15H,2,7-11H2,1,3-5H3,(H,20,21).
What are the key properties of tert-butyl 2-(4-ethylidene-5-methylidene-6,7-dihydro-1H-benzimidazol-2-yl)pyrrolidine-1-carboxylate?
tert-butyl 2-(4-ethylidene-5-methylidene-6,7-dihydro-1H-benzimidazol-2-yl)pyrrolidine-1-carboxylate has a molecular weight of 329.44 g/mol, XLogP of 4.39, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4-ethylidene-5-methylidene-6,7-dihydro-1H-benzimidazol-2-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 123475896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).