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

C23H29N3O3 — CID 66757416

IUPAC(3aS,6aS)-2-tert-butyl-1-(5-phenylmethoxy-3-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylic acid
SMILESCC(C)(C)C1C[C@H]2CN(C(=O)O)C[C@H]2N1c1cncc(OCc2ccccc2)c1
InChIInChI=1S/C23H29N3O3/c1-23(2,3)21-9-17-13-25(22(27)28)14-20(17)26(21)18-10-19(12-24-11-18)29-15-16-7-5-4-6-8-16/h4-8,10-12,17,20-21H,9,13-15H2,1-3H3,(H,27,28)/t17-,20+,21?/m0/s1
InChIKeyRVLIFWZJTBXYFD-DVUUQMMQSA-N
MW395.50 g/mol
LogP4.26
Rot. Bonds4

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

(3aS,6aS)-2-tert-butyl-1-(5-phenylmethoxy-3-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylic acid (PubChem CID 66757416) has the molecular formula C23H29N3O3 and a molecular weight of 395.50 g/mol. Its IUPAC name is (3aS,6aS)-2-tert-butyl-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)-2-tert-butyl-1-(5-phenylmethoxy-3-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylic acid
PubChem CID66757416
Molecular FormulaC23H29N3O3
Molecular Weight395.50 g/mol
Exact Mass395.22
IUPAC Name(3aS,6aS)-2-tert-butyl-1-(5-phenylmethoxy-3-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylic acid
SMILESCC(C)(C)C1C[C@H]2CN(C(=O)O)C[C@H]2N1c1cncc(OCc2ccccc2)c1
InChIInChI=1S/C23H29N3O3/c1-23(2,3)21-9-17-13-25(22(27)28)14-20(17)26(21)18-10-19(12-24-11-18)29-15-16-7-5-4-6-8-16/h4-8,10-12,17,20-21H,9,13-15H2,1-3H3,(H,27,28)/t17-,20+,21?/m0/s1
InChIKeyRVLIFWZJTBXYFD-DVUUQMMQSA-N
XLogP4.26
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3aS,6aS)-1-(5-phenylmethoxy-3-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylic acid
CID 68695924
(3aR,6aR)-2-tert-butyl-1-(5-cyano-3-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylic acid
CID 66757431
3-[(R)-hydroxy-(5-phenylmethoxy-3-pyridinyl)-(4-propan-2-ylphenyl)methyl]-3-methylazetidine-1-carboxylic acid
CID 167524112
(3aR,6aR)-2-tert-butyl-1-(6-methoxy-5-nitro-2-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylic acid
CID 118253107
methyl 5-phenylmethoxypyridine-3-carboxylate
CID 57421820
5-phenylmethoxypyridin-3-amine
CID 22989735
N-methyl-5-phenylmethoxypyridine-3-carboxamide
CID 123214761
2-[cyclopropyl-[(5-phenylmethoxy-3-pyridinyl)methyl]amino]propanoic acid
CID 122100417
3-hydroxy-4-(4-phenylmethoxyphenyl)sulfanylpyrrolidine-1-carboxylic acid
CID 18425839
benzyl (1S,5S)-6-(5,6-dimethyl-3-pyridinyl)-3,6-diazabicyclo[3.2.0]heptane-3-carboxylate
CID 23636157
tert-butyl (E)-3-amino-3-(5-phenylmethoxy-3-pyridinyl)prop-2-enoate
CID 71259022
methyl (E)-3-[(1R,2S)-2-(5-phenylmethoxy-3-pyridinyl)cyclopropyl]prop-2-enoate
CID 71746220

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-2-tert-butyl-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)-2-tert-butyl-1-(5-phenylmethoxy-3-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylic acid (CID 66757416) is (3aS,6aS)-2-tert-butyl-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)-2-tert-butyl-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)-2-tert-butyl-1-(5-phenylmethoxy-3-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylic acid is CC(C)(C)C1C[C@H]2CN(C(=O)O)C[C@H]2N1c1cncc(OCc2ccccc2)c1.
What is the InChIKey of (3aS,6aS)-2-tert-butyl-1-(5-phenylmethoxy-3-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylic acid?
The InChIKey is RVLIFWZJTBXYFD-DVUUQMMQSA-N. The full InChI is InChI=1S/C23H29N3O3/c1-23(2,3)21-9-17-13-25(22(27)28)14-20(17)26(21)18-10-19(12-24-11-18)29-15-16-7-5-4-6-8-16/h4-8,10-12,17,20-21H,9,13-15H2,1-3H3,(H,27,28)/t17-,20+,21?/m0/s1.
What are the key properties of (3aS,6aS)-2-tert-butyl-1-(5-phenylmethoxy-3-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylic acid?
(3aS,6aS)-2-tert-butyl-1-(5-phenylmethoxy-3-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylic acid has a molecular weight of 395.50 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-2-tert-butyl-1-(5-phenylmethoxy-3-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylic acid is sourced from PubChem (CID 66757416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).