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

C17H26N4O3 — CID 118252762

IUPAC(3aR,6aR)-1-(5-amino-6-methoxy-2-pyridinyl)-2-tert-butyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylic acid
SMILESCOc1nc(N2C(C(C)(C)C)C[C@@H]3CN(C(=O)O)C[C@@H]32)ccc1N
InChIInChI=1S/C17H26N4O3/c1-17(2,3)13-7-10-8-20(16(22)23)9-12(10)21(13)14-6-5-11(18)15(19-14)24-4/h5-6,10,12-13H,7-9,18H2,1-4H3,(H,22,23)/t10-,12+,13?/m1/s1
InChIKeyTUXBCTSBGPFLSS-FVBASEICSA-N
MW334.42 g/mol
LogP2.28
Rot. Bonds2

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

(3aR,6aR)-1-(5-amino-6-methoxy-2-pyridinyl)-2-tert-butyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylic acid (PubChem CID 118252762) has the molecular formula C17H26N4O3 and a molecular weight of 334.42 g/mol. Its IUPAC name is (3aR,6aR)-1-(5-amino-6-methoxy-2-pyridinyl)-2-tert-butyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylic acid.

Molecular Properties

Compound Name(3aR,6aR)-1-(5-amino-6-methoxy-2-pyridinyl)-2-tert-butyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylic acid
PubChem CID118252762
Molecular FormulaC17H26N4O3
Molecular Weight334.42 g/mol
Exact Mass334.20
IUPAC Name(3aR,6aR)-1-(5-amino-6-methoxy-2-pyridinyl)-2-tert-butyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylic acid
SMILESCOc1nc(N2C(C(C)(C)C)C[C@@H]3CN(C(=O)O)C[C@@H]32)ccc1N
InChIInChI=1S/C17H26N4O3/c1-17(2,3)13-7-10-8-20(16(22)23)9-12(10)21(13)14-6-5-11(18)15(19-14)24-4/h5-6,10,12-13H,7-9,18H2,1-4H3,(H,22,23)/t10-,12+,13?/m1/s1
InChIKeyTUXBCTSBGPFLSS-FVBASEICSA-N
XLogP2.28
TPSA91.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

N-[1-(5-amino-6-methoxy-2-pyridinyl)pyrrolidin-3-yl]acetamide
CID 22598773
N-[1-(5-amino-6-methoxy-2-pyridinyl)pyrrolidin-2-yl]-N-methylacetamide
CID 67399697
N-[1-(5-amino-6-methoxy-2-pyridinyl)pyrrolidin-2-yl]formamide
CID 87384573
tert-butyl (3aR,6aR)-1-(5-amino-6-methoxy-2-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate
CID 118252760
(3aS,6aS)-2-tert-butyl-5-(5-nitro-6-propan-2-yloxy-2-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylic acid
CID 118252776
(3aR,6aR)-2-tert-butyl-5-(5-nitro-6-propan-2-yloxy-2-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylic acid
CID 118253001
tert-butyl (3aS,6aS)-5-(5-amino-6-propan-2-yloxy-2-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate
CID 118253011
(3aS,6aS)-5-(5-amino-6-propan-2-yloxy-2-pyridinyl)-2-tert-butyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylic acid
CID 118253012
tert-butyl (3aR,6aR)-1-(6-methoxy-5-nitro-2-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate
CID 118253104
(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
tert-butyl (3aR,6aR)-5-(5-amino-6-propan-2-yloxy-2-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate
CID 118253157
(3aR,6aR)-5-(5-amino-6-propan-2-yloxy-2-pyridinyl)-2-tert-butyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylic acid
CID 118253158

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-1-(5-amino-6-methoxy-2-pyridinyl)-2-tert-butyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylic acid?
The IUPAC name of (3aR,6aR)-1-(5-amino-6-methoxy-2-pyridinyl)-2-tert-butyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylic acid (CID 118252762) is (3aR,6aR)-1-(5-amino-6-methoxy-2-pyridinyl)-2-tert-butyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylic acid.
What is the SMILES notation for (3aR,6aR)-1-(5-amino-6-methoxy-2-pyridinyl)-2-tert-butyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylic acid?
The canonical SMILES for (3aR,6aR)-1-(5-amino-6-methoxy-2-pyridinyl)-2-tert-butyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylic acid is COc1nc(N2C(C(C)(C)C)C[C@@H]3CN(C(=O)O)C[C@@H]32)ccc1N.
What is the InChIKey of (3aR,6aR)-1-(5-amino-6-methoxy-2-pyridinyl)-2-tert-butyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylic acid?
The InChIKey is TUXBCTSBGPFLSS-FVBASEICSA-N. The full InChI is InChI=1S/C17H26N4O3/c1-17(2,3)13-7-10-8-20(16(22)23)9-12(10)21(13)14-6-5-11(18)15(19-14)24-4/h5-6,10,12-13H,7-9,18H2,1-4H3,(H,22,23)/t10-,12+,13?/m1/s1.
What are the key properties of (3aR,6aR)-1-(5-amino-6-methoxy-2-pyridinyl)-2-tert-butyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylic acid?
(3aR,6aR)-1-(5-amino-6-methoxy-2-pyridinyl)-2-tert-butyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylic acid has a molecular weight of 334.42 g/mol, XLogP of 2.28, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-1-(5-amino-6-methoxy-2-pyridinyl)-2-tert-butyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylic acid is sourced from PubChem (CID 118252762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).