dimethyl (5R,7S,7aR)-1-benzyl-7-methyl-3,5,6,7a-tetrahydro-2H-pyrrolo[1,2-a]imidazole-5,7-dicarboxylate

C18H24N2O4 — CID 10892932

IUPACdimethyl (5R,7S,7aR)-1-benzyl-7-methyl-3,5,6,7a-tetrahydro-2H-pyrrolo[1,2-a]imidazole-5,7-dicarboxylate
SMILESCOC(=O)[C@H]1C[C@](C)(C(=O)OC)[C@@H]2N(Cc3ccccc3)CCN12
InChIInChI=1S/C18H24N2O4/c1-18(17(22)24-3)11-14(15(21)23-2)20-10-9-19(16(18)20)12-13-7-5-4-6-8-13/h4-8,14,16H,9-12H2,1-3H3/t14-,16-,18+/m1/s1
InChIKeyKHJPHAFWAZHEQQ-KYJSFNMBSA-N
MW332.40 g/mol
LogP1.25
Rot. Bonds4

About dimethyl (5R,7S,7aR)-1-benzyl-7-methyl-3,5,6,7a-tetrahydro-2H-pyrrolo[1,2-a]imidazole-5,7-dicarboxylate

dimethyl (5R,7S,7aR)-1-benzyl-7-methyl-3,5,6,7a-tetrahydro-2H-pyrrolo[1,2-a]imidazole-5,7-dicarboxylate (PubChem CID 10892932) has the molecular formula C18H24N2O4 and a molecular weight of 332.40 g/mol. Its IUPAC name is dimethyl (5R,7S,7aR)-1-benzyl-7-methyl-3,5,6,7a-tetrahydro-2H-pyrrolo[1,2-a]imidazole-5,7-dicarboxylate.

Molecular Properties

Compound Namedimethyl (5R,7S,7aR)-1-benzyl-7-methyl-3,5,6,7a-tetrahydro-2H-pyrrolo[1,2-a]imidazole-5,7-dicarboxylate
PubChem CID10892932
Molecular FormulaC18H24N2O4
Molecular Weight332.40 g/mol
Exact Mass332.17
IUPAC Namedimethyl (5R,7S,7aR)-1-benzyl-7-methyl-3,5,6,7a-tetrahydro-2H-pyrrolo[1,2-a]imidazole-5,7-dicarboxylate
SMILESCOC(=O)[C@H]1C[C@](C)(C(=O)OC)[C@@H]2N(Cc3ccccc3)CCN12
InChIInChI=1S/C18H24N2O4/c1-18(17(22)24-3)11-14(15(21)23-2)20-10-9-19(16(18)20)12-13-7-5-4-6-8-13/h4-8,14,16H,9-12H2,1-3H3/t14-,16-,18+/m1/s1
InChIKeyKHJPHAFWAZHEQQ-KYJSFNMBSA-N
XLogP1.25
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze dimethyl (5R,7S,7aR)-1-benzyl-7-methyl-3,5,6,7a-tetrahydro-2H-pyrrolo[1,2-a]imidazole-5,7-dicarboxylate with MolForge

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Related Compounds

5-O-tert-butyl 7-O-methyl 1-benzyl-7-methyl-3,5,6,7a-tetrahydro-2H-pyrrolo[1,2-a]imidazole-5,7-dicarboxylate
CID 85358726
methyl (2S)-1-benzylazetidine-2-carboxylate
CID 12727480
methyl (2R)-1-benzylazetidine-2-carboxylate
CID 10976617
methyl 1-benzylpyrrolidine-2-carboxylate
CID 562947
methyl 1-benzylpiperidine-2-carboxylate
CID 10443988
methyl (2S,4S)-4-acetyl-1-benzylpyrrolidine-2-carboxylate
CID 129390617
methyl 1-benzylpiperazine-2-carboxylate
CID 22721935
5-O-tert-butyl 7-O-methyl 1-benzyl-5-methyl-3,6,7,7a-tetrahydro-2H-pyrrolo[1,2-a]imidazole-5,7-dicarboxylate
CID 134920091
dimethyl (2S,4R)-1-benzylazetidine-2,4-dicarboxylate
CID 14654381
methyl (3S,4S)-1-benzyl-3,4-dimethylpyrrolidine-3-carboxylate
CID 135055291
methyl 1-benzylpiperazine-2-carboxylate;hydrochloride
CID 53487359
methyl (2R,3R)-1-benzyl-3-methyl-5-oxo-2-phenylpyrrolidine-3-carboxylate
CID 15314820

Frequently Asked Questions

What is the IUPAC name of dimethyl (5R,7S,7aR)-1-benzyl-7-methyl-3,5,6,7a-tetrahydro-2H-pyrrolo[1,2-a]imidazole-5,7-dicarboxylate?
The IUPAC name of dimethyl (5R,7S,7aR)-1-benzyl-7-methyl-3,5,6,7a-tetrahydro-2H-pyrrolo[1,2-a]imidazole-5,7-dicarboxylate (CID 10892932) is dimethyl (5R,7S,7aR)-1-benzyl-7-methyl-3,5,6,7a-tetrahydro-2H-pyrrolo[1,2-a]imidazole-5,7-dicarboxylate.
What is the SMILES notation for dimethyl (5R,7S,7aR)-1-benzyl-7-methyl-3,5,6,7a-tetrahydro-2H-pyrrolo[1,2-a]imidazole-5,7-dicarboxylate?
The canonical SMILES for dimethyl (5R,7S,7aR)-1-benzyl-7-methyl-3,5,6,7a-tetrahydro-2H-pyrrolo[1,2-a]imidazole-5,7-dicarboxylate is COC(=O)[C@H]1C[C@](C)(C(=O)OC)[C@@H]2N(Cc3ccccc3)CCN12.
What is the InChIKey of dimethyl (5R,7S,7aR)-1-benzyl-7-methyl-3,5,6,7a-tetrahydro-2H-pyrrolo[1,2-a]imidazole-5,7-dicarboxylate?
The InChIKey is KHJPHAFWAZHEQQ-KYJSFNMBSA-N. The full InChI is InChI=1S/C18H24N2O4/c1-18(17(22)24-3)11-14(15(21)23-2)20-10-9-19(16(18)20)12-13-7-5-4-6-8-13/h4-8,14,16H,9-12H2,1-3H3/t14-,16-,18+/m1/s1.
What are the key properties of dimethyl (5R,7S,7aR)-1-benzyl-7-methyl-3,5,6,7a-tetrahydro-2H-pyrrolo[1,2-a]imidazole-5,7-dicarboxylate?
dimethyl (5R,7S,7aR)-1-benzyl-7-methyl-3,5,6,7a-tetrahydro-2H-pyrrolo[1,2-a]imidazole-5,7-dicarboxylate has a molecular weight of 332.40 g/mol, XLogP of 1.25, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (5R,7S,7aR)-1-benzyl-7-methyl-3,5,6,7a-tetrahydro-2H-pyrrolo[1,2-a]imidazole-5,7-dicarboxylate is sourced from PubChem (CID 10892932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).