tert-butyl 2-(7-bromo-3,4-dihydrochromeno[3,4-d]imidazol-2-yl)pyrrolidine-1-carboxylate

C19H22BrN3O3 — CID 76619650

IUPACtert-butyl 2-(7-bromo-3,4-dihydrochromeno[3,4-d]imidazol-2-yl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1c1nc2c([nH]1)COc1cc(Br)ccc1-2
InChIInChI=1S/C19H22BrN3O3/c1-19(2,3)26-18(24)23-8-4-5-14(23)17-21-13-10-25-15-9-11(20)6-7-12(15)16(13)22-17/h6-7,9,14H,4-5,8,10H2,1-3H3,(H,21,22)
InChIKeyKJVCPWLWBWWHOX-UHFFFAOYSA-N
MW420.31 g/mol
LogP4.80
Rot. Bonds1

About tert-butyl 2-(7-bromo-3,4-dihydrochromeno[3,4-d]imidazol-2-yl)pyrrolidine-1-carboxylate

tert-butyl 2-(7-bromo-3,4-dihydrochromeno[3,4-d]imidazol-2-yl)pyrrolidine-1-carboxylate (PubChem CID 76619650) has the molecular formula C19H22BrN3O3 and a molecular weight of 420.31 g/mol. Its IUPAC name is tert-butyl 2-(7-bromo-3,4-dihydrochromeno[3,4-d]imidazol-2-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(7-bromo-3,4-dihydrochromeno[3,4-d]imidazol-2-yl)pyrrolidine-1-carboxylate
PubChem CID76619650
Molecular FormulaC19H22BrN3O3
Molecular Weight420.31 g/mol
Exact Mass419.08
IUPAC Nametert-butyl 2-(7-bromo-3,4-dihydrochromeno[3,4-d]imidazol-2-yl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1c1nc2c([nH]1)COc1cc(Br)ccc1-2
InChIInChI=1S/C19H22BrN3O3/c1-19(2,3)26-18(24)23-8-4-5-14(23)17-21-13-10-25-15-9-11(20)6-7-12(15)16(13)22-17/h6-7,9,14H,4-5,8,10H2,1-3H3,(H,21,22)
InChIKeyKJVCPWLWBWWHOX-UHFFFAOYSA-N
XLogP4.80
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.31
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2S)-2-(8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]oxazol-2-yl)pyrrolidine-1-carboxylate
CID 71254934
tert-butyl (2S)-2-[4-(4-bromophenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 59166325
tert-butyl 2-(4-methyl-4,6-dihydro-1H-furo[3,4-d]imidazol-2-yl)pyrrolidine-1-carboxylate
CID 102970356
tert-butyl (2S)-2-[5-(6-bromonaphthalen-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 59610569
tert-butyl (2R)-2-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)pyrrolidine-1-carboxylate
CID 95387216
tert-butyl (2R)-2-(4-bromophenyl)pyrrolidine-1-carboxylate
CID 67158206
tert-butyl 2-[5-(7-bromoquinolin-3-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 67422737
tert-butyl 2-[4-(4-bromophenyl)-5-(3-ethoxy-3-oxopropyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 89486984
tert-butyl 2-(5-bromo-3H-imidazo[4,5-b]pyrazin-2-yl)pyrrolidine-1-carboxylate
CID 76804833
tert-butyl 2-[5-(4-bromophenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;hydrobromide
CID 66720422
tert-butyl (2S)-2-[8-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]-3H-benzimidazol-5-yl]phenyl]-4,5-dihydro-3H-[1]benzoxepino[4,5-d]imidazol-2-yl]pyrrolidine-1-carboxylate
CID 123359594
tert-butyl 2-(4-methyl-1,4,5,6-tetrahydrocyclopenta[d]imidazol-2-yl)pyrrolidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(7-bromo-3,4-dihydrochromeno[3,4-d]imidazol-2-yl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(7-bromo-3,4-dihydrochromeno[3,4-d]imidazol-2-yl)pyrrolidine-1-carboxylate (CID 76619650) is tert-butyl 2-(7-bromo-3,4-dihydrochromeno[3,4-d]imidazol-2-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(7-bromo-3,4-dihydrochromeno[3,4-d]imidazol-2-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(7-bromo-3,4-dihydrochromeno[3,4-d]imidazol-2-yl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1c1nc2c([nH]1)COc1cc(Br)ccc1-2.
What is the InChIKey of tert-butyl 2-(7-bromo-3,4-dihydrochromeno[3,4-d]imidazol-2-yl)pyrrolidine-1-carboxylate?
The InChIKey is KJVCPWLWBWWHOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrN3O3/c1-19(2,3)26-18(24)23-8-4-5-14(23)17-21-13-10-25-15-9-11(20)6-7-12(15)16(13)22-17/h6-7,9,14H,4-5,8,10H2,1-3H3,(H,21,22).
What are the key properties of tert-butyl 2-(7-bromo-3,4-dihydrochromeno[3,4-d]imidazol-2-yl)pyrrolidine-1-carboxylate?
tert-butyl 2-(7-bromo-3,4-dihydrochromeno[3,4-d]imidazol-2-yl)pyrrolidine-1-carboxylate has a molecular weight of 420.31 g/mol, XLogP of 4.80, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(7-bromo-3,4-dihydrochromeno[3,4-d]imidazol-2-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 76619650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).