2-[[2-methyl-3-(piperidine-1-carbonyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid

C21H29N3O3 — CID 154235560

IUPAC2-[[2-methyl-3-(piperidine-1-carbonyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid
SMILESCc1c(CN2CC3CN(C(=O)O)CC3C2)cccc1C(=O)N1CCCCC1
InChIInChI=1S/C21H29N3O3/c1-15-16(6-5-7-19(15)20(25)23-8-3-2-4-9-23)10-22-11-17-13-24(21(26)27)14-18(17)12-22/h5-7,17-18H,2-4,8-14H2,1H3,(H,26,27)
InChIKeyPYXJEBSHZLGZPK-UHFFFAOYSA-N
MW371.48 g/mol
LogP2.66
Rot. Bonds3

About 2-[[2-methyl-3-(piperidine-1-carbonyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid

2-[[2-methyl-3-(piperidine-1-carbonyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid (PubChem CID 154235560) has the molecular formula C21H29N3O3 and a molecular weight of 371.48 g/mol. Its IUPAC name is 2-[[2-methyl-3-(piperidine-1-carbonyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[2-methyl-3-(piperidine-1-carbonyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid
PubChem CID154235560
Molecular FormulaC21H29N3O3
Molecular Weight371.48 g/mol
Exact Mass371.22
IUPAC Name2-[[2-methyl-3-(piperidine-1-carbonyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid
SMILESCc1c(CN2CC3CN(C(=O)O)CC3C2)cccc1C(=O)N1CCCCC1
InChIInChI=1S/C21H29N3O3/c1-15-16(6-5-7-19(15)20(25)23-8-3-2-4-9-23)10-22-11-17-13-24(21(26)27)14-18(17)12-22/h5-7,17-18H,2-4,8-14H2,1H3,(H,26,27)
InChIKeyPYXJEBSHZLGZPK-UHFFFAOYSA-N
XLogP2.66
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[[2-methyl-3-(piperidine-1-carbonyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid with MolForge

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Related Compounds

2-[(2-methyl-3-morpholin-4-ylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid
CID 154131371
3-bromo-2-methylbenzoic acid;(3-bromo-2-methylphenyl)-pyrrolidin-1-ylmethanone;cyclopentane
CID 160501593
[2-(1,3-dihydroisoindol-2-ylmethyl)phenyl]-piperidin-1-ylmethanone
CID 13041721
(3-chloro-2-methylphenyl)-pyrrolidin-1-ylmethanone;ethane
CID 170773608
azepan-1-yl-[1-(2,3-dimethylbenzoyl)piperidin-4-yl]methanone
CID 134029841
4-[[2-methyl-3-[[(2R)-2-methylpiperidin-1-yl]methyl]phenyl]methyl]piperazine-1-carboxylic acid
CID 122529910
(3S)-1-(3-fluoro-2-methylbenzoyl)piperidine-3-carboxylic acid
CID 122107144
(3S)-1-(3-bromo-2-methylbenzoyl)piperidine-3-carboxylic acid
CID 81125596
azocan-1-yl-(2-benzylphenyl)methanone
CID 112793165
(2-methyl-3-propan-2-ylphenyl)-pyrrolidin-1-ylmethanone
CID 58290282
azepan-1-yl-(2-methylphenyl)methanone
CID 4616576
[2-(piperidine-1-carbonyl)phenyl]boronic acid
CID 90477220

Frequently Asked Questions

What is the IUPAC name of 2-[[2-methyl-3-(piperidine-1-carbonyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid?
The IUPAC name of 2-[[2-methyl-3-(piperidine-1-carbonyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid (CID 154235560) is 2-[[2-methyl-3-(piperidine-1-carbonyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid.
What is the SMILES notation for 2-[[2-methyl-3-(piperidine-1-carbonyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid?
The canonical SMILES for 2-[[2-methyl-3-(piperidine-1-carbonyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid is Cc1c(CN2CC3CN(C(=O)O)CC3C2)cccc1C(=O)N1CCCCC1.
What is the InChIKey of 2-[[2-methyl-3-(piperidine-1-carbonyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid?
The InChIKey is PYXJEBSHZLGZPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3/c1-15-16(6-5-7-19(15)20(25)23-8-3-2-4-9-23)10-22-11-17-13-24(21(26)27)14-18(17)12-22/h5-7,17-18H,2-4,8-14H2,1H3,(H,26,27).
What are the key properties of 2-[[2-methyl-3-(piperidine-1-carbonyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid?
2-[[2-methyl-3-(piperidine-1-carbonyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid has a molecular weight of 371.48 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-methyl-3-(piperidine-1-carbonyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid is sourced from PubChem (CID 154235560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).