benzyl 4-[2-(piperidin-4-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]benzoate

C26H33N3O2 — CID 163267927

IUPACbenzyl 4-[2-(piperidin-4-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]benzoate
SMILESO=C(OCc1ccccc1)c1ccc(N2CC3CN(CC4CCNCC4)CC3C2)cc1
InChIInChI=1S/C26H33N3O2/c30-26(31-19-21-4-2-1-3-5-21)22-6-8-25(9-7-22)29-17-23-15-28(16-24(23)18-29)14-20-10-12-27-13-11-20/h1-9,20,23-24,27H,10-19H2
InChIKeyCWRFSCHOHHWRPP-UHFFFAOYSA-N
MW419.57 g/mol
LogP3.41
Rot. Bonds6

About benzyl 4-[2-(piperidin-4-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]benzoate

benzyl 4-[2-(piperidin-4-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]benzoate (PubChem CID 163267927) has the molecular formula C26H33N3O2 and a molecular weight of 419.57 g/mol. Its IUPAC name is benzyl 4-[2-(piperidin-4-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]benzoate.

Molecular Properties

Compound Namebenzyl 4-[2-(piperidin-4-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]benzoate
PubChem CID163267927
Molecular FormulaC26H33N3O2
Molecular Weight419.57 g/mol
Exact Mass419.26
IUPAC Namebenzyl 4-[2-(piperidin-4-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]benzoate
SMILESO=C(OCc1ccccc1)c1ccc(N2CC3CN(CC4CCNCC4)CC3C2)cc1
InChIInChI=1S/C26H33N3O2/c30-26(31-19-21-4-2-1-3-5-21)22-6-8-25(9-7-22)29-17-23-15-28(16-24(23)18-29)14-20-10-12-27-13-11-20/h1-9,20,23-24,27H,10-19H2
InChIKeyCWRFSCHOHHWRPP-UHFFFAOYSA-N
XLogP3.41
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.57
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl 4-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]benzoate
CID 101373443
benzyl 4-[(3S)-3-(hydroxymethyl)piperazin-1-yl]benzoate
CID 134413903
benzyl benzoate
CID 2345
benzyl N-[[4-(piperidin-4-ylmethyl)morpholin-2-yl]methyl]carbamate
CID 59510483
1-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]azetidine-3-carboxylic acid
CID 167720546
benzyl 4-[(cyclopropylamino)methyl]benzoate
CID 138498071
benzyl 3-amino-4-piperazin-1-ylbenzoate
CID 174469853
benzyl (3S)-3-methyl-4-[[(3S)-pyrrolidin-3-yl]methyl]piperazine-1-carboxylate
CID 165136496
benzyl 4-acetylbenzoate
CID 590101
4-O-benzyl 1-O-methyl benzene-1,4-dicarboxylate
CID 595908
benzyl 4-bromobenzoate
CID 603177
benzyl 4-[2-[(2S)-piperidin-2-yl]ethoxy]benzoate
CID 86321634

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[2-(piperidin-4-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]benzoate?
The IUPAC name of benzyl 4-[2-(piperidin-4-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]benzoate (CID 163267927) is benzyl 4-[2-(piperidin-4-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]benzoate.
What is the SMILES notation for benzyl 4-[2-(piperidin-4-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]benzoate?
The canonical SMILES for benzyl 4-[2-(piperidin-4-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]benzoate is O=C(OCc1ccccc1)c1ccc(N2CC3CN(CC4CCNCC4)CC3C2)cc1.
What is the InChIKey of benzyl 4-[2-(piperidin-4-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]benzoate?
The InChIKey is CWRFSCHOHHWRPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O2/c30-26(31-19-21-4-2-1-3-5-21)22-6-8-25(9-7-22)29-17-23-15-28(16-24(23)18-29)14-20-10-12-27-13-11-20/h1-9,20,23-24,27H,10-19H2.
What are the key properties of benzyl 4-[2-(piperidin-4-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]benzoate?
benzyl 4-[2-(piperidin-4-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]benzoate has a molecular weight of 419.57 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[2-(piperidin-4-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]benzoate is sourced from PubChem (CID 163267927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).