N-[4-[(3aR,6aS)-2-acetyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]-N-methylprop-2-enamide

C19H23N3O3 — CID 167884693

IUPACN-[4-[(3aR,6aS)-2-acetyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]-N-methylprop-2-enamide
SMILESC=CC(=O)N(C)c1ccc(C(=O)N2C[C@H]3CN(C(C)=O)C[C@H]3C2)cc1
InChIInChI=1S/C19H23N3O3/c1-4-18(24)20(3)17-7-5-14(6-8-17)19(25)22-11-15-9-21(13(2)23)10-16(15)12-22/h4-8,15-16H,1,9-12H2,2-3H3/t15-,16+
InChIKeyDUJLONGIZXTYIU-IYBDPMFKSA-N
MW341.41 g/mol
LogP1.39
Rot. Bonds3

About N-[4-[(3aR,6aS)-2-acetyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]-N-methylprop-2-enamide

N-[4-[(3aR,6aS)-2-acetyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]-N-methylprop-2-enamide (PubChem CID 167884693) has the molecular formula C19H23N3O3 and a molecular weight of 341.41 g/mol. Its IUPAC name is N-[4-[(3aR,6aS)-2-acetyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]-N-methylprop-2-enamide.

Molecular Properties

Compound NameN-[4-[(3aR,6aS)-2-acetyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]-N-methylprop-2-enamide
PubChem CID167884693
Molecular FormulaC19H23N3O3
Molecular Weight341.41 g/mol
Exact Mass341.17
IUPAC NameN-[4-[(3aR,6aS)-2-acetyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]-N-methylprop-2-enamide
SMILESC=CC(=O)N(C)c1ccc(C(=O)N2C[C@H]3CN(C(C)=O)C[C@H]3C2)cc1
InChIInChI=1S/C19H23N3O3/c1-4-18(24)20(3)17-7-5-14(6-8-17)19(25)22-11-15-9-21(13(2)23)10-16(15)12-22/h4-8,15-16H,1,9-12H2,2-3H3/t15-,16+
InChIKeyDUJLONGIZXTYIU-IYBDPMFKSA-N
XLogP1.39
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[4-[(3aR,6aS)-2-acetyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]-N-methylprop-2-enamide with MolForge

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Related Compounds

N-methyl-N-[4-[4-(4-methylpentanoyl)piperazine-1-carbonyl]phenyl]prop-2-enamide
CID 166413857
N-[4-[3-(difluoromethoxy)piperidine-1-carbonyl]phenyl]-N-methylprop-2-enamide
CID 166413995
N-[4-[6-(2-hydroxyethyl)-2,2-dimethylmorpholine-4-carbonyl]phenyl]-N-methylprop-2-enamide
CID 167918351
methyl 2-[4-[methyl(prop-2-enoyl)amino]benzoyl]-5-oxa-2-azaspiro[3.4]oct-7-ene-7-carboxylate
CID 166413739
N-[1-[4-[methyl(prop-2-enoyl)amino]benzoyl]piperidin-4-yl]morpholine-4-carboxamide
CID 166413444
N-methyl-N-[4-(2-methyl-5-oxopiperazine-1-carbonyl)phenyl]prop-2-enamide
CID 167870787
N-[4-[2-(2,4-difluorophenyl)morpholine-4-carbonyl]phenyl]-N-methylprop-2-enamide
CID 166414107
N-methyl-N-[4-[3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]phenyl]prop-2-enamide
CID 166413867
N-methyl-N-[4-[4-(4-methyl-2-oxo-1,3-oxazolidin-4-yl)piperidine-1-carbonyl]phenyl]prop-2-enamide
CID 166414228
N-[4-(7-fluoro-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)phenyl]-N-methylprop-2-enamide
CID 166413474
N-[4-[2-(3-bromo-4-fluorophenyl)morpholine-4-carbonyl]phenyl]-N-methylprop-2-enamide
CID 166413662
N-[4-[2-(3-chloro-4-fluorophenyl)morpholine-4-carbonyl]phenyl]-N-methylprop-2-enamide
CID 166413641

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3aR,6aS)-2-acetyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]-N-methylprop-2-enamide?
The IUPAC name of N-[4-[(3aR,6aS)-2-acetyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]-N-methylprop-2-enamide (CID 167884693) is N-[4-[(3aR,6aS)-2-acetyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]-N-methylprop-2-enamide.
What is the SMILES notation for N-[4-[(3aR,6aS)-2-acetyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]-N-methylprop-2-enamide?
The canonical SMILES for N-[4-[(3aR,6aS)-2-acetyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]-N-methylprop-2-enamide is C=CC(=O)N(C)c1ccc(C(=O)N2C[C@H]3CN(C(C)=O)C[C@H]3C2)cc1.
What is the InChIKey of N-[4-[(3aR,6aS)-2-acetyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]-N-methylprop-2-enamide?
The InChIKey is DUJLONGIZXTYIU-IYBDPMFKSA-N. The full InChI is InChI=1S/C19H23N3O3/c1-4-18(24)20(3)17-7-5-14(6-8-17)19(25)22-11-15-9-21(13(2)23)10-16(15)12-22/h4-8,15-16H,1,9-12H2,2-3H3/t15-,16+.
What are the key properties of N-[4-[(3aR,6aS)-2-acetyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]-N-methylprop-2-enamide?
N-[4-[(3aR,6aS)-2-acetyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]-N-methylprop-2-enamide has a molecular weight of 341.41 g/mol, XLogP of 1.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3aR,6aS)-2-acetyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]-N-methylprop-2-enamide is sourced from PubChem (CID 167884693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).