(4-nitrophenyl) (4aS,8aR)-3-oxo-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridine-6-carboxylate

C15H16N2O6 — CID 158325102

IUPAC(4-nitrophenyl) (4aS,8aR)-3-oxo-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridine-6-carboxylate
SMILESO=C1CO[C@@H]2CCN(C(=O)Oc3ccc([N+](=O)[O-])cc3)C[C@@H]2C1
InChIInChI=1S/C15H16N2O6/c18-12-7-10-8-16(6-5-14(10)22-9-12)15(19)23-13-3-1-11(2-4-13)17(20)21/h1-4,10,14H,5-9H2/t10-,14+/m0/s1
InChIKeyMVDLSEBMTPFNCO-IINYFYTJSA-N
MW320.30 g/mol
LogP1.77
Rot. Bonds2

About (4-nitrophenyl) (4aS,8aR)-3-oxo-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridine-6-carboxylate

(4-nitrophenyl) (4aS,8aR)-3-oxo-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridine-6-carboxylate (PubChem CID 158325102) has the molecular formula C15H16N2O6 and a molecular weight of 320.30 g/mol. Its IUPAC name is (4-nitrophenyl) (4aS,8aR)-3-oxo-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridine-6-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl) (4aS,8aR)-3-oxo-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridine-6-carboxylate
PubChem CID158325102
Molecular FormulaC15H16N2O6
Molecular Weight320.30 g/mol
Exact Mass320.10
IUPAC Name(4-nitrophenyl) (4aS,8aR)-3-oxo-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridine-6-carboxylate
SMILESO=C1CO[C@@H]2CCN(C(=O)Oc3ccc([N+](=O)[O-])cc3)C[C@@H]2C1
InChIInChI=1S/C15H16N2O6/c18-12-7-10-8-16(6-5-14(10)22-9-12)15(19)23-13-3-1-11(2-4-13)17(20)21/h1-4,10,14H,5-9H2/t10-,14+/m0/s1
InChIKeyMVDLSEBMTPFNCO-IINYFYTJSA-N
XLogP1.77
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.30
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

(4-nitrophenyl) 3,5-dimethylpiperidine-1-carboxylate
CID 134299800
(4-nitrophenyl) morpholine-4-carboxylate
CID 735624
(4-nitrophenyl) 3-fluoroazetidine-1-carboxylate
CID 165117552
(4aR,8aS)-6-[3-(4-cyclopentyloxyphenyl)azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
CID 158781541
(4-nitrophenyl) 4-[ethyl(methyl)amino]piperidine-1-carboxylate
CID 59047422
(4-nitrophenyl) 3-morpholin-4-ylazetidine-1-carboxylate
CID 175471409
(4-nitrophenyl) 4-(2-methylpyrimidin-5-yl)piperidine-1-carboxylate
CID 177160396
(4-nitrophenyl) thiomorpholine-4-carboxylate
CID 58116495
4-O-ethyl 1-O-(4-nitrophenyl) piperidine-1,4-dicarboxylate
CID 70076614
(4-nitrophenyl) (2S)-oxirane-2-carboxylate
CID 134880834
(4-nitrophenyl) 3-(1-methyl-2-oxo-3-pyridinyl)piperidine-1-carboxylate
CID 166162737
(4-nitrophenyl) (2S)-2-(3-fluorophenyl)morpholine-4-carboxylate
CID 67354450

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) (4aS,8aR)-3-oxo-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridine-6-carboxylate?
The IUPAC name of (4-nitrophenyl) (4aS,8aR)-3-oxo-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridine-6-carboxylate (CID 158325102) is (4-nitrophenyl) (4aS,8aR)-3-oxo-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridine-6-carboxylate.
What is the SMILES notation for (4-nitrophenyl) (4aS,8aR)-3-oxo-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridine-6-carboxylate?
The canonical SMILES for (4-nitrophenyl) (4aS,8aR)-3-oxo-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridine-6-carboxylate is O=C1CO[C@@H]2CCN(C(=O)Oc3ccc([N+](=O)[O-])cc3)C[C@@H]2C1.
What is the InChIKey of (4-nitrophenyl) (4aS,8aR)-3-oxo-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridine-6-carboxylate?
The InChIKey is MVDLSEBMTPFNCO-IINYFYTJSA-N. The full InChI is InChI=1S/C15H16N2O6/c18-12-7-10-8-16(6-5-14(10)22-9-12)15(19)23-13-3-1-11(2-4-13)17(20)21/h1-4,10,14H,5-9H2/t10-,14+/m0/s1.
What are the key properties of (4-nitrophenyl) (4aS,8aR)-3-oxo-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridine-6-carboxylate?
(4-nitrophenyl) (4aS,8aR)-3-oxo-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridine-6-carboxylate has a molecular weight of 320.30 g/mol, XLogP of 1.77, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) (4aS,8aR)-3-oxo-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridine-6-carboxylate is sourced from PubChem (CID 158325102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).