ethyl (3aS,4R,6aS)-1-benzyl-4-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate

C17H24N2O2 — CID 162385076

IUPACethyl (3aS,4R,6aS)-1-benzyl-4-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate
SMILESCCOC(=O)N1C[C@@H]2[C@@H](CCN2Cc2ccccc2)[C@H]1C
InChIInChI=1S/C17H24N2O2/c1-3-21-17(20)19-12-16-15(13(19)2)9-10-18(16)11-14-7-5-4-6-8-14/h4-8,13,15-16H,3,9-12H2,1-2H3/t13-,15+,16-/m1/s1
InChIKeyKNGZLYTYXDDEGZ-VNQPRFMTSA-N
MW288.39 g/mol
LogP2.74
Rot. Bonds3

About ethyl (3aS,4R,6aS)-1-benzyl-4-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate

ethyl (3aS,4R,6aS)-1-benzyl-4-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate (PubChem CID 162385076) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is ethyl (3aS,4R,6aS)-1-benzyl-4-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate.

Molecular Properties

Compound Nameethyl (3aS,4R,6aS)-1-benzyl-4-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate
PubChem CID162385076
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Nameethyl (3aS,4R,6aS)-1-benzyl-4-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate
SMILESCCOC(=O)N1C[C@@H]2[C@@H](CCN2Cc2ccccc2)[C@H]1C
InChIInChI=1S/C17H24N2O2/c1-3-21-17(20)19-12-16-15(13(19)2)9-10-18(16)11-14-7-5-4-6-8-14/h4-8,13,15-16H,3,9-12H2,1-2H3/t13-,15+,16-/m1/s1
InChIKeyKNGZLYTYXDDEGZ-VNQPRFMTSA-N
XLogP2.74
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl (3aS,4R,6aS)-1-benzyl-4-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate with MolForge

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Related Compounds

ethyl 2-methyl-3-phenylmethoxypyrrolidine-1-carboxylate
CID 141321691
ethyl (3S,4S)-3-amino-1-benzylpiperidine-4-carboxylate;dihydrochloride
CID 155921053
ethyl 4-benzyl-3,5-dimethylpiperazine-1-carboxylate
CID 110393902
ethyl (2S)-2-[(2R,3S)-1-benzyl-3-fluoropyrrolidin-2-yl]propanoate
CID 101156135
ethyl 2-[4-benzyl-7,10-bis(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 14031656
benzyl 3-(aminomethyl)-2-methylazetidine-1-carboxylate
CID 131028084
ethyl 2-[(2R,3R)-1-benzyl-2-tert-butylpyrrolidin-3-yl]acetate
CID 146168791
ethyl (E)-3-[(2R)-1-benzylpyrrolidin-2-yl]prop-2-enoate
CID 100980748
benzyl (2R,3S)-3-amino-2-methylazetidine-1-carboxylate
CID 170915415
methyl (2S,3S)-1-benzyl-3-hydroxypyrrolidine-2-carboxylate
CID 57385727
methyl (2R,3S,4R)-1-benzyl-4-hydroxy-2-methylpiperidine-3-carboxylate
CID 129407469
ethyl (4R)-1-benzyl-4-methylpyrrolidine-3-carboxylate
CID 145004626

Frequently Asked Questions

What is the IUPAC name of ethyl (3aS,4R,6aS)-1-benzyl-4-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate?
The IUPAC name of ethyl (3aS,4R,6aS)-1-benzyl-4-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate (CID 162385076) is ethyl (3aS,4R,6aS)-1-benzyl-4-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate.
What is the SMILES notation for ethyl (3aS,4R,6aS)-1-benzyl-4-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate?
The canonical SMILES for ethyl (3aS,4R,6aS)-1-benzyl-4-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate is CCOC(=O)N1C[C@@H]2[C@@H](CCN2Cc2ccccc2)[C@H]1C.
What is the InChIKey of ethyl (3aS,4R,6aS)-1-benzyl-4-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate?
The InChIKey is KNGZLYTYXDDEGZ-VNQPRFMTSA-N. The full InChI is InChI=1S/C17H24N2O2/c1-3-21-17(20)19-12-16-15(13(19)2)9-10-18(16)11-14-7-5-4-6-8-14/h4-8,13,15-16H,3,9-12H2,1-2H3/t13-,15+,16-/m1/s1.
What are the key properties of ethyl (3aS,4R,6aS)-1-benzyl-4-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate?
ethyl (3aS,4R,6aS)-1-benzyl-4-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate has a molecular weight of 288.39 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aS,4R,6aS)-1-benzyl-4-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate is sourced from PubChem (CID 162385076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).