(3aS,6aS)-1-(5-phenylmethoxy-3-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylic acid

C19H21N3O3 — CID 68695924

IUPAC(3aS,6aS)-1-(5-phenylmethoxy-3-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylic acid
SMILESO=C(O)N1C[C@@H]2CCN(c3cncc(OCc4ccccc4)c3)[C@@H]2C1
InChIInChI=1S/C19H21N3O3/c23-19(24)21-11-15-6-7-22(18(15)12-21)16-8-17(10-20-9-16)25-13-14-4-2-1-3-5-14/h1-5,8-10,15,18H,6-7,11-13H2,(H,23,24)/t15-,18+/m0/s1
InChIKeyVGEAZMBORUFCCY-MAUKXSAKSA-N
MW339.40 g/mol
LogP2.85
Rot. Bonds4

About (3aS,6aS)-1-(5-phenylmethoxy-3-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylic acid

(3aS,6aS)-1-(5-phenylmethoxy-3-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylic acid (PubChem CID 68695924) has the molecular formula C19H21N3O3 and a molecular weight of 339.40 g/mol. Its IUPAC name is (3aS,6aS)-1-(5-phenylmethoxy-3-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aS)-1-(5-phenylmethoxy-3-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylic acid
PubChem CID68695924
Molecular FormulaC19H21N3O3
Molecular Weight339.40 g/mol
Exact Mass339.16
IUPAC Name(3aS,6aS)-1-(5-phenylmethoxy-3-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylic acid
SMILESO=C(O)N1C[C@@H]2CCN(c3cncc(OCc4ccccc4)c3)[C@@H]2C1
InChIInChI=1S/C19H21N3O3/c23-19(24)21-11-15-6-7-22(18(15)12-21)16-8-17(10-20-9-16)25-13-14-4-2-1-3-5-14/h1-5,8-10,15,18H,6-7,11-13H2,(H,23,24)/t15-,18+/m0/s1
InChIKeyVGEAZMBORUFCCY-MAUKXSAKSA-N
XLogP2.85
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aS,6aS)-1-(5-phenylmethoxy-3-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylic acid with MolForge

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Related Compounds

(3aS,6aS)-2-tert-butyl-1-(5-phenylmethoxy-3-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylic acid
CID 66757416
1-phenyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylic acid
CID 67928969
1-pyridin-3-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylic acid
CID 22646976
(3aR,6aR)-5-phenylmethoxycarbonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylic acid
CID 142720701
benzyl (1S,5S)-6-(5,6-dimethyl-3-pyridinyl)-3,6-diazabicyclo[3.2.0]heptane-3-carboxylate
CID 23636157
4-hydroxy-3-(2-oxo-4-phenylmethoxy-1-pyridinyl)piperidine-1-carboxylic acid
CID 22128556
3-methyl-4-(6-phenylmethoxyquinolin-3-yl)piperazine-1-carboxylic acid
CID 89443578
5-phenylmethoxypyridin-3-amine
CID 22989735
(1R,6S)-8-(5,6-dichloro-3-pyridinyl)-3,8-diazabicyclo[4.2.0]octane-3-carboxylic acid
CID 87542502
[(3aR,8aS)-2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepin-6-yl]-(5-phenylmethoxy-2-pyridinyl)methanone
CID 138030993
3-hydroxy-4-(4-phenylmethoxyphenyl)sulfanylpyrrolidine-1-carboxylic acid
CID 18425839
methyl 5-phenylmethoxypyridine-3-carboxylate
CID 57421820

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-1-(5-phenylmethoxy-3-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylic acid?
The IUPAC name of (3aS,6aS)-1-(5-phenylmethoxy-3-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylic acid (CID 68695924) is (3aS,6aS)-1-(5-phenylmethoxy-3-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylic acid.
What is the SMILES notation for (3aS,6aS)-1-(5-phenylmethoxy-3-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylic acid?
The canonical SMILES for (3aS,6aS)-1-(5-phenylmethoxy-3-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylic acid is O=C(O)N1C[C@@H]2CCN(c3cncc(OCc4ccccc4)c3)[C@@H]2C1.
What is the InChIKey of (3aS,6aS)-1-(5-phenylmethoxy-3-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylic acid?
The InChIKey is VGEAZMBORUFCCY-MAUKXSAKSA-N. The full InChI is InChI=1S/C19H21N3O3/c23-19(24)21-11-15-6-7-22(18(15)12-21)16-8-17(10-20-9-16)25-13-14-4-2-1-3-5-14/h1-5,8-10,15,18H,6-7,11-13H2,(H,23,24)/t15-,18+/m0/s1.
What are the key properties of (3aS,6aS)-1-(5-phenylmethoxy-3-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylic acid?
(3aS,6aS)-1-(5-phenylmethoxy-3-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylic acid has a molecular weight of 339.40 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-1-(5-phenylmethoxy-3-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylic acid is sourced from PubChem (CID 68695924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).