ethyl 4-[(3aR,6aS)-5-(2-methylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]piperidine-1-carboxylate

C22H31N3O3 — CID 57396363

IUPACethyl 4-[(3aR,6aS)-5-(2-methylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2C[C@H]3CN(C(=O)c4ccccc4C)C[C@H]3C2)CC1
InChIInChI=1S/C22H31N3O3/c1-3-28-22(27)23-10-8-19(9-11-23)24-12-17-14-25(15-18(17)13-24)21(26)20-7-5-4-6-16(20)2/h4-7,17-19H,3,8-15H2,1-2H3/t17-,18+
InChIKeyAEEXMFJFLATESA-HDICACEKSA-N
MW385.51 g/mol
LogP2.62
Rot. Bonds3

About ethyl 4-[(3aR,6aS)-5-(2-methylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]piperidine-1-carboxylate

ethyl 4-[(3aR,6aS)-5-(2-methylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]piperidine-1-carboxylate (PubChem CID 57396363) has the molecular formula C22H31N3O3 and a molecular weight of 385.51 g/mol. Its IUPAC name is ethyl 4-[(3aR,6aS)-5-(2-methylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(3aR,6aS)-5-(2-methylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]piperidine-1-carboxylate
PubChem CID57396363
Molecular FormulaC22H31N3O3
Molecular Weight385.51 g/mol
Exact Mass385.24
IUPAC Nameethyl 4-[(3aR,6aS)-5-(2-methylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2C[C@H]3CN(C(=O)c4ccccc4C)C[C@H]3C2)CC1
InChIInChI=1S/C22H31N3O3/c1-3-28-22(27)23-10-8-19(9-11-23)24-12-17-14-25(15-18(17)13-24)21(26)20-7-5-4-6-16(20)2/h4-7,17-19H,3,8-15H2,1-2H3/t17-,18+
InChIKeyAEEXMFJFLATESA-HDICACEKSA-N
XLogP2.62
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 4-[(3aR,6aS)-5-(2-methylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3aR,6aS)-5-(2-methylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[(3aR,6aS)-5-(2-methylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]piperidine-1-carboxylate (CID 57396363) is ethyl 4-[(3aR,6aS)-5-(2-methylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(3aR,6aS)-5-(2-methylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[(3aR,6aS)-5-(2-methylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]piperidine-1-carboxylate is CCOC(=O)N1CCC(N2C[C@H]3CN(C(=O)c4ccccc4C)C[C@H]3C2)CC1.
What is the InChIKey of ethyl 4-[(3aR,6aS)-5-(2-methylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]piperidine-1-carboxylate?
The InChIKey is AEEXMFJFLATESA-HDICACEKSA-N. The full InChI is InChI=1S/C22H31N3O3/c1-3-28-22(27)23-10-8-19(9-11-23)24-12-17-14-25(15-18(17)13-24)21(26)20-7-5-4-6-16(20)2/h4-7,17-19H,3,8-15H2,1-2H3/t17-,18+.
What are the key properties of ethyl 4-[(3aR,6aS)-5-(2-methylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]piperidine-1-carboxylate?
ethyl 4-[(3aR,6aS)-5-(2-methylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]piperidine-1-carboxylate has a molecular weight of 385.51 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3aR,6aS)-5-(2-methylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 57396363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).