(3aS,7aS)-2-[2-(3-methoxy-4-nitrophenoxy)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid

C17H20N2O8 — CID 120627345

IUPAC(3aS,7aS)-2-[2-(3-methoxy-4-nitrophenoxy)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
SMILESCOc1cc(OCC(=O)N2C[C@H]3COCC[C@@]3(C(=O)O)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H20N2O8/c1-25-14-6-12(2-3-13(14)19(23)24)27-9-15(20)18-7-11-8-26-5-4-17(11,10-18)16(21)22/h2-3,6,11H,4-5,7-10H2,1H3,(H,21,22)/t11-,17+/m0/s1
InChIKeyFXEYLHYOBGKNOX-APPDUMDISA-N
MW380.35 g/mol
LogP0.93
Rot. Bonds6

About (3aS,7aS)-2-[2-(3-methoxy-4-nitrophenoxy)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid

(3aS,7aS)-2-[2-(3-methoxy-4-nitrophenoxy)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid (PubChem CID 120627345) has the molecular formula C17H20N2O8 and a molecular weight of 380.35 g/mol. Its IUPAC name is (3aS,7aS)-2-[2-(3-methoxy-4-nitrophenoxy)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid.

Molecular Properties

Compound Name(3aS,7aS)-2-[2-(3-methoxy-4-nitrophenoxy)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
PubChem CID120627345
Molecular FormulaC17H20N2O8
Molecular Weight380.35 g/mol
Exact Mass380.12
IUPAC Name(3aS,7aS)-2-[2-(3-methoxy-4-nitrophenoxy)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
SMILESCOc1cc(OCC(=O)N2C[C@H]3COCC[C@@]3(C(=O)O)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H20N2O8/c1-25-14-6-12(2-3-13(14)19(23)24)27-9-15(20)18-7-11-8-26-5-4-17(11,10-18)16(21)22/h2-3,6,11H,4-5,7-10H2,1H3,(H,21,22)/t11-,17+/m0/s1
InChIKeyFXEYLHYOBGKNOX-APPDUMDISA-N
XLogP0.93
TPSA128.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.35
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(3aS,7aS)-2-[2-(4-methoxy-3-methylphenoxy)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627438
(3aS,7aS)-2-[2-(2-methoxyphenoxy)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120628078
(3aS,7aS)-2-(2-naphthalen-2-yloxyacetyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627566
(3aR,7aR)-2-[2-(4-methoxyphenyl)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 137337660
(3aS,7aS)-2-[4-(4-methoxyphenoxy)butanoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627264
(3aS,7aS)-2-[2-(2-methoxy-5-methylphenyl)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120626701
(3aS,7aS)-2-(5-methylsulfanyl-2-nitrobenzoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120626671
(3aS,7aS)-2-[4-(2-methoxyethoxy)benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627514
(3S,4S)-1-[2-(3-methoxy-4-nitrophenoxy)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950899
2-(3-methoxy-4-nitrophenoxy)-1-(3-methylpiperazin-1-yl)ethanone;hydrochloride
CID 119577792
(3aS,7aS)-2-[2-(3-methoxyphenyl)sulfanylacetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627714
2-(3-methoxy-4-nitrophenoxy)acetic acid
CID 47002219

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-2-[2-(3-methoxy-4-nitrophenoxy)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The IUPAC name of (3aS,7aS)-2-[2-(3-methoxy-4-nitrophenoxy)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid (CID 120627345) is (3aS,7aS)-2-[2-(3-methoxy-4-nitrophenoxy)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid.
What is the SMILES notation for (3aS,7aS)-2-[2-(3-methoxy-4-nitrophenoxy)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The canonical SMILES for (3aS,7aS)-2-[2-(3-methoxy-4-nitrophenoxy)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid is COc1cc(OCC(=O)N2C[C@H]3COCC[C@@]3(C(=O)O)C2)ccc1[N+](=O)[O-].
What is the InChIKey of (3aS,7aS)-2-[2-(3-methoxy-4-nitrophenoxy)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The InChIKey is FXEYLHYOBGKNOX-APPDUMDISA-N. The full InChI is InChI=1S/C17H20N2O8/c1-25-14-6-12(2-3-13(14)19(23)24)27-9-15(20)18-7-11-8-26-5-4-17(11,10-18)16(21)22/h2-3,6,11H,4-5,7-10H2,1H3,(H,21,22)/t11-,17+/m0/s1.
What are the key properties of (3aS,7aS)-2-[2-(3-methoxy-4-nitrophenoxy)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
(3aS,7aS)-2-[2-(3-methoxy-4-nitrophenoxy)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid has a molecular weight of 380.35 g/mol, XLogP of 0.93, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-2-[2-(3-methoxy-4-nitrophenoxy)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid is sourced from PubChem (CID 120627345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).