acetic acid;2-[2-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethoxy]benzamide

C18H25N3O6 — CID 171321470

IUPACacetic acid;2-[2-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethoxy]benzamide
SMILESCC(=O)O.NC(=O)c1ccccc1OCC(=O)N1CC2CNCC2(CO)C1
InChIInChI=1S/C16H21N3O4.C2H4O2/c17-15(22)12-3-1-2-4-13(12)23-7-14(21)19-6-11-5-18-8-16(11,9-19)10-20;1-2(3)4/h1-4,11,18,20H,5-10H2,(H2,17,22);1H3,(H,3,4)
InChIKeyNXENPNQDJVFXFA-UHFFFAOYSA-N
MW379.41 g/mol
LogP-0.70
Rot. Bonds5

About acetic acid;2-[2-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethoxy]benzamide

acetic acid;2-[2-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethoxy]benzamide (PubChem CID 171321470) has the molecular formula C18H25N3O6 and a molecular weight of 379.41 g/mol. Its IUPAC name is acetic acid;2-[2-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethoxy]benzamide.

Molecular Properties

Compound Nameacetic acid;2-[2-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethoxy]benzamide
PubChem CID171321470
Molecular FormulaC18H25N3O6
Molecular Weight379.41 g/mol
Exact Mass379.17
IUPAC Nameacetic acid;2-[2-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethoxy]benzamide
SMILESCC(=O)O.NC(=O)c1ccccc1OCC(=O)N1CC2CNCC2(CO)C1
InChIInChI=1S/C16H21N3O4.C2H4O2/c17-15(22)12-3-1-2-4-13(12)23-7-14(21)19-6-11-5-18-8-16(11,9-19)10-20;1-2(3)4/h1-4,11,18,20H,5-10H2,(H2,17,22);1H3,(H,3,4)
InChIKeyNXENPNQDJVFXFA-UHFFFAOYSA-N
XLogP-0.70
TPSA142.19 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 5-0.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethoxy]benzamide
CID 7283920
2-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethoxy]benzamide
CID 7283918
2-[2-[(3S)-3-hydroxypiperidin-1-yl]-2-oxoethoxy]benzamide
CID 107224218
2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]benzamide
CID 38859014
2-[2-oxo-2-(8-oxo-6-oxa-2,9-diazaspiro[4.5]decan-2-yl)ethoxy]benzamide
CID 138810701
2-[2-(methylamino)-2-oxoethoxy]benzamide
CID 2578374
2-[4-[[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]phenoxy]-1-pyrrolidin-1-ylethanone
CID 137342298
N-[4-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]-N-methylmethanesulfonamide
CID 137344283
2-[2-oxo-2-[4-(2-phenoxyethyl)piperazin-1-yl]ethoxy]benzamide
CID 38858953
2-[2-(3-hydroxy-4-methylpiperidin-1-yl)-2-oxoethoxy]benzenecarbothioamide
CID 102957824
2-(2-cyclopropyl-2-oxoethoxy)benzamide
CID 63913562
2-[2-oxo-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-4-ium-1-yl]ethoxy]benzamide
CID 9092886

Frequently Asked Questions

What is the IUPAC name of acetic acid;2-[2-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethoxy]benzamide?
The IUPAC name of acetic acid;2-[2-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethoxy]benzamide (CID 171321470) is acetic acid;2-[2-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethoxy]benzamide.
What is the SMILES notation for acetic acid;2-[2-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethoxy]benzamide?
The canonical SMILES for acetic acid;2-[2-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethoxy]benzamide is CC(=O)O.NC(=O)c1ccccc1OCC(=O)N1CC2CNCC2(CO)C1.
What is the InChIKey of acetic acid;2-[2-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethoxy]benzamide?
The InChIKey is NXENPNQDJVFXFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O4.C2H4O2/c17-15(22)12-3-1-2-4-13(12)23-7-14(21)19-6-11-5-18-8-16(11,9-19)10-20;1-2(3)4/h1-4,11,18,20H,5-10H2,(H2,17,22);1H3,(H,3,4).
What are the key properties of acetic acid;2-[2-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethoxy]benzamide?
acetic acid;2-[2-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethoxy]benzamide has a molecular weight of 379.41 g/mol, XLogP of -0.70, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2-[2-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethoxy]benzamide is sourced from PubChem (CID 171321470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).