(3R,4aS,7aS)-3-(phenylmethoxyamino)-6-prop-2-enyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-7-ol

C17H25N3O2 — CID 155072763

IUPAC(3R,4aS,7aS)-3-(phenylmethoxyamino)-6-prop-2-enyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-7-ol
SMILESC=CCN1C[C@@H]2C[C@@H](NOCc3ccccc3)CN[C@@H]2C1O
InChIInChI=1S/C17H25N3O2/c1-2-8-20-11-14-9-15(10-18-16(14)17(20)21)19-22-12-13-6-4-3-5-7-13/h2-7,14-19,21H,1,8-12H2/t14-,15+,16-,17?/m0/s1
InChIKeySQRFPGWDTKEICK-TVXGVJEUSA-N
MW303.41 g/mol
LogP0.87
Rot. Bonds6

About (3R,4aS,7aS)-3-(phenylmethoxyamino)-6-prop-2-enyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-7-ol

(3R,4aS,7aS)-3-(phenylmethoxyamino)-6-prop-2-enyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-7-ol (PubChem CID 155072763) has the molecular formula C17H25N3O2 and a molecular weight of 303.41 g/mol. Its IUPAC name is (3R,4aS,7aS)-3-(phenylmethoxyamino)-6-prop-2-enyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-7-ol.

Molecular Properties

Compound Name(3R,4aS,7aS)-3-(phenylmethoxyamino)-6-prop-2-enyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-7-ol
PubChem CID155072763
Molecular FormulaC17H25N3O2
Molecular Weight303.41 g/mol
Exact Mass303.19
IUPAC Name(3R,4aS,7aS)-3-(phenylmethoxyamino)-6-prop-2-enyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-7-ol
SMILESC=CCN1C[C@@H]2C[C@@H](NOCc3ccccc3)CN[C@@H]2C1O
InChIInChI=1S/C17H25N3O2/c1-2-8-20-11-14-9-15(10-18-16(14)17(20)21)19-22-12-13-6-4-3-5-7-13/h2-7,14-19,21H,1,8-12H2/t14-,15+,16-,17?/m0/s1
InChIKeySQRFPGWDTKEICK-TVXGVJEUSA-N
XLogP0.87
TPSA56.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (3R,4aS,7aS)-3-(phenylmethoxyamino)-6-prop-2-enyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-7-ol with MolForge

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Related Compounds

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CID 87217512
3,5-dimethyl-N-phenylmethoxycyclohexan-1-amine
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[(2R,3R,4S,5S)-3,4,5-tris(phenylmethoxy)-1-prop-2-enylpiperidin-2-yl]methanol
CID 11754618
bis[(2R,5R)-5-(phenylmethoxyamino)piperidine-2-carbonyl] oxalate
CID 175028202
1-benzyl-5-methyl-N-phenylmethoxypyrrolidin-3-amine
CID 130528313
(2S,3S,4R,5S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-1-prop-2-enylpiperidine
CID 44820250
(2S,5R)-5-(phenylmethoxyamino)piperidine-2-carboxamide;dihydrochloride
CID 156834463
benzyl (2S,5R)-5-(phenylmethoxyamino)piperidine-2-carboxylate
CID 70673934
2-ethyl-3,4-dimethyl-5-phenylmethoxy-1-prop-2-enylpiperidine
CID 58732890
(2S,5R)-5-(phenylmethoxyamino)piperidine-2-carboxylic acid;sulfuric acid
CID 130300136
1-O-methyl 2-O-[(2S,5R)-5-(phenylmethoxyamino)piperidine-2-carbonyl] oxalate
CID 175024507
(6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-N-phenylmethoxypiperidin-3-amine
CID 142734457

Frequently Asked Questions

What is the IUPAC name of (3R,4aS,7aS)-3-(phenylmethoxyamino)-6-prop-2-enyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-7-ol?
The IUPAC name of (3R,4aS,7aS)-3-(phenylmethoxyamino)-6-prop-2-enyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-7-ol (CID 155072763) is (3R,4aS,7aS)-3-(phenylmethoxyamino)-6-prop-2-enyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-7-ol.
What is the SMILES notation for (3R,4aS,7aS)-3-(phenylmethoxyamino)-6-prop-2-enyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-7-ol?
The canonical SMILES for (3R,4aS,7aS)-3-(phenylmethoxyamino)-6-prop-2-enyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-7-ol is C=CCN1C[C@@H]2C[C@@H](NOCc3ccccc3)CN[C@@H]2C1O.
What is the InChIKey of (3R,4aS,7aS)-3-(phenylmethoxyamino)-6-prop-2-enyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-7-ol?
The InChIKey is SQRFPGWDTKEICK-TVXGVJEUSA-N. The full InChI is InChI=1S/C17H25N3O2/c1-2-8-20-11-14-9-15(10-18-16(14)17(20)21)19-22-12-13-6-4-3-5-7-13/h2-7,14-19,21H,1,8-12H2/t14-,15+,16-,17?/m0/s1.
What are the key properties of (3R,4aS,7aS)-3-(phenylmethoxyamino)-6-prop-2-enyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-7-ol?
(3R,4aS,7aS)-3-(phenylmethoxyamino)-6-prop-2-enyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-7-ol has a molecular weight of 303.41 g/mol, XLogP of 0.87, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4aS,7aS)-3-(phenylmethoxyamino)-6-prop-2-enyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-7-ol is sourced from PubChem (CID 155072763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).