(3aR,6aR)-4-[2-(N-methylanilino)ethyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one;formic acid

C16H23N3O3 — CID 154920039

IUPAC(3aR,6aR)-4-[2-(N-methylanilino)ethyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one;formic acid
SMILESCN(CCN1C(=O)C[C@H]2NCC[C@H]21)c1ccccc1.O=CO
InChIInChI=1S/C15H21N3O.CH2O2/c1-17(12-5-3-2-4-6-12)9-10-18-14-7-8-16-13(14)11-15(18)19;2-1-3/h2-6,13-14,16H,7-11H2,1H3;1H,(H,2,3)/t13-,14-;/m1./s1
InChIKeyRFVRDWNEWYTUFH-DTPOWOMPSA-N
MW305.38 g/mol
LogP0.79
Rot. Bonds4

About (3aR,6aR)-4-[2-(N-methylanilino)ethyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one;formic acid

(3aR,6aR)-4-[2-(N-methylanilino)ethyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one;formic acid (PubChem CID 154920039) has the molecular formula C16H23N3O3 and a molecular weight of 305.38 g/mol. Its IUPAC name is (3aR,6aR)-4-[2-(N-methylanilino)ethyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one;formic acid.

Molecular Properties

Compound Name(3aR,6aR)-4-[2-(N-methylanilino)ethyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one;formic acid
PubChem CID154920039
Molecular FormulaC16H23N3O3
Molecular Weight305.38 g/mol
Exact Mass305.17
IUPAC Name(3aR,6aR)-4-[2-(N-methylanilino)ethyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one;formic acid
SMILESCN(CCN1C(=O)C[C@H]2NCC[C@H]21)c1ccccc1.O=CO
InChIInChI=1S/C15H21N3O.CH2O2/c1-17(12-5-3-2-4-6-12)9-10-18-14-7-8-16-13(14)11-15(18)19;2-1-3/h2-6,13-14,16H,7-11H2,1H3;1H,(H,2,3)/t13-,14-;/m1./s1
InChIKeyRFVRDWNEWYTUFH-DTPOWOMPSA-N
XLogP0.79
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-propyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one
CID 57184975
(3aS,6aS)-4-[(2-methylphenyl)methyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one
CID 155875079
3-[2-(N-methylanilino)ethyl]-6-phenyl-1,3-diazinane-2,4-dione
CID 155956821
(3aR,6aR)-4-[3-(4-methoxyphenyl)propyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one
CID 139598523
(2R)-1-[2-(N-methylanilino)ethyl]pyrrolidine-2-carboxylic acid
CID 119913957
(3aS,6aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid
CID 155843620
N-methyl-N-(2-pyrrolidin-1-ylethyl)aniline
CID 69244410
(2S)-N-[2-(N-methylanilino)ethyl]pyrrolidine-2-carboxamide
CID 61260470
N-[2-(N-methylanilino)ethyl]-2-piperidin-4-ylacetamide
CID 61260106
methyl 1-[4-(N-methylanilino)butyl]-5-oxopyrrolidine-3-carboxylate
CID 168693255
(2R)-N-[2-(N-methylanilino)ethyl]piperidine-2-carboxamide
CID 103813393
4-ethyl-N-[2-(N-methylanilino)ethyl]piperidine-2-carboxamide
CID 114428740

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-4-[2-(N-methylanilino)ethyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one;formic acid?
The IUPAC name of (3aR,6aR)-4-[2-(N-methylanilino)ethyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one;formic acid (CID 154920039) is (3aR,6aR)-4-[2-(N-methylanilino)ethyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one;formic acid.
What is the SMILES notation for (3aR,6aR)-4-[2-(N-methylanilino)ethyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one;formic acid?
The canonical SMILES for (3aR,6aR)-4-[2-(N-methylanilino)ethyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one;formic acid is CN(CCN1C(=O)C[C@H]2NCC[C@H]21)c1ccccc1.O=CO.
What is the InChIKey of (3aR,6aR)-4-[2-(N-methylanilino)ethyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one;formic acid?
The InChIKey is RFVRDWNEWYTUFH-DTPOWOMPSA-N. The full InChI is InChI=1S/C15H21N3O.CH2O2/c1-17(12-5-3-2-4-6-12)9-10-18-14-7-8-16-13(14)11-15(18)19;2-1-3/h2-6,13-14,16H,7-11H2,1H3;1H,(H,2,3)/t13-,14-;/m1./s1.
What are the key properties of (3aR,6aR)-4-[2-(N-methylanilino)ethyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one;formic acid?
(3aR,6aR)-4-[2-(N-methylanilino)ethyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one;formic acid has a molecular weight of 305.38 g/mol, XLogP of 0.79, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-4-[2-(N-methylanilino)ethyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one;formic acid is sourced from PubChem (CID 154920039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).