2-phenyl-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazole-3-carboxylate

C13H15N2O2- — CID 22172549

IUPAC2-phenyl-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazole-3-carboxylate
SMILESO=C([O-])C1N(c2ccccc2)CC2CCCN21
InChIInChI=1S/C13H16N2O2/c16-13(17)12-14-8-4-7-11(14)9-15(12)10-5-2-1-3-6-10/h1-3,5-6,11-12H,4,7-9H2,(H,16,17)/p-1
InChIKeyQXZJFGDIMULWHP-UHFFFAOYSA-M
MW231.27 g/mol
LogP0.05
Rot. Bonds2

About 2-phenyl-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazole-3-carboxylate

2-phenyl-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazole-3-carboxylate (PubChem CID 22172549) has the molecular formula C13H15N2O2- and a molecular weight of 231.27 g/mol. Its IUPAC name is 2-phenyl-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazole-3-carboxylate.

Molecular Properties

Compound Name2-phenyl-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazole-3-carboxylate
PubChem CID22172549
Molecular FormulaC13H15N2O2-
Molecular Weight231.27 g/mol
Exact Mass231.11
IUPAC Name2-phenyl-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazole-3-carboxylate
SMILESO=C([O-])C1N(c2ccccc2)CC2CCCN21
InChIInChI=1S/C13H16N2O2/c16-13(17)12-14-8-4-7-11(14)9-15(12)10-5-2-1-3-6-10/h1-3,5-6,11-12H,4,7-9H2,(H,16,17)/p-1
InChIKeyQXZJFGDIMULWHP-UHFFFAOYSA-M
XLogP0.05
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.27
LogP ≤ 50.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3,4-difluorophenyl)-(2-phenyl-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-3-yl)methanone
CID 22172554
butyl 2-phenyl-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazole-3-carboxylate
CID 13025491
2-[(3R,7aS)-2-phenyl-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-3-yl]-N-propan-2-ylnaphthalene-1-carboxamide
CID 100992383
cyclopropyl-[(2R)-1-phenylpyrrolidin-2-yl]methanone
CID 173145770
(2S)-1-phenylazetidine-2-carboxylic acid
CID 57017156
1-phenyl-N-(1-phenylpyrrolidin-2-yl)pyrrolidin-2-amine
CID 175548020
3-(1-phenylpyrrolidin-2-yl)propanoic acid
CID 117028652
[(2S)-1-phenylpyrrolidine-2-carbonyl] sulfite
CID 91386737
N-(1-cyclopentylpyrrolidin-2-yl)benzamide
CID 90727034
2-hydroxy-4-oxo-4-(1-phenylpyrrolidin-2-yl)but-2-enoic acid
CID 174437161
(2S)-1-phenylpyrrolidine-2-carbaldehyde
CID 173110062
3-(3-methyl-2-oxo-3-phenylpyrrolidin-1-yl)piperidine-1-carboxylic acid
CID 138621589

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazole-3-carboxylate?
The IUPAC name of 2-phenyl-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazole-3-carboxylate (CID 22172549) is 2-phenyl-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazole-3-carboxylate.
What is the SMILES notation for 2-phenyl-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazole-3-carboxylate?
The canonical SMILES for 2-phenyl-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazole-3-carboxylate is O=C([O-])C1N(c2ccccc2)CC2CCCN21.
What is the InChIKey of 2-phenyl-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazole-3-carboxylate?
The InChIKey is QXZJFGDIMULWHP-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H16N2O2/c16-13(17)12-14-8-4-7-11(14)9-15(12)10-5-2-1-3-6-10/h1-3,5-6,11-12H,4,7-9H2,(H,16,17)/p-1.
What are the key properties of 2-phenyl-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazole-3-carboxylate?
2-phenyl-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazole-3-carboxylate has a molecular weight of 231.27 g/mol, XLogP of 0.05, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazole-3-carboxylate is sourced from PubChem (CID 22172549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).