(4-nitrophenyl)methyl 4-(2-methyl-1,3-dioxolan-2-yl)-3-oxobutanoate

C15H17NO7 — CID 21253089

IUPAC(4-nitrophenyl)methyl 4-(2-methyl-1,3-dioxolan-2-yl)-3-oxobutanoate
SMILESCC1(CC(=O)CC(=O)OCc2ccc([N+](=O)[O-])cc2)OCCO1
InChIInChI=1S/C15H17NO7/c1-15(22-6-7-23-15)9-13(17)8-14(18)21-10-11-2-4-12(5-3-11)16(19)20/h2-5H,6-10H2,1H3
InChIKeyWTAFDTOPBLZBFY-UHFFFAOYSA-N
MW323.30 g/mol
LogP1.75
Rot. Bonds7

About (4-nitrophenyl)methyl 4-(2-methyl-1,3-dioxolan-2-yl)-3-oxobutanoate

(4-nitrophenyl)methyl 4-(2-methyl-1,3-dioxolan-2-yl)-3-oxobutanoate (PubChem CID 21253089) has the molecular formula C15H17NO7 and a molecular weight of 323.30 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 4-(2-methyl-1,3-dioxolan-2-yl)-3-oxobutanoate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 4-(2-methyl-1,3-dioxolan-2-yl)-3-oxobutanoate
PubChem CID21253089
Molecular FormulaC15H17NO7
Molecular Weight323.30 g/mol
Exact Mass323.10
IUPAC Name(4-nitrophenyl)methyl 4-(2-methyl-1,3-dioxolan-2-yl)-3-oxobutanoate
SMILESCC1(CC(=O)CC(=O)OCc2ccc([N+](=O)[O-])cc2)OCCO1
InChIInChI=1S/C15H17NO7/c1-15(22-6-7-23-15)9-13(17)8-14(18)21-10-11-2-4-12(5-3-11)16(19)20/h2-5H,6-10H2,1H3
InChIKeyWTAFDTOPBLZBFY-UHFFFAOYSA-N
XLogP1.75
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.30
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(4-nitrophenyl)methyl 3-chloro-3-oxopropanoate
CID 71324193
(4-nitrophenyl)methyl 5-ethoxy-3-oxopentanoate
CID 21253141
2-methyl-2-[(4-nitrophenyl)methyl]-1,3-dioxolane
CID 14086865
(4-nitrophenyl)methyl 3-(oxan-2-yl)-3-oxopropanoate
CID 21253099
(4-aminophenyl)methyl acetate;(4-nitrophenyl)methyl acetate
CID 159369560
2-(2-methyl-1,3-dioxolan-2-yl)-N-[(Z)-[3-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 126056237
(4-nitrophenyl)methoxycarbonyl ethaneperoxoate
CID 162688007
(4-tert-butylphenyl)methyl 2-(4-nitrophenyl)acetate
CID 925980
(4-nitrophenyl)methyl hexadecanoate
CID 14440564
(4-nitrophenyl)methyl 4-(4-methylanilino)-4-oxobutanoate
CID 3961538
(4-nitrophenyl)methyl 4-[(2R,3R)-3-(1-hydroxyethyl)-4-oxoazetidin-2-yl]-3-oxobutanoate
CID 70572947
bis[(4-nitrophenyl)methyl] (2R,3R)-2,3-dihydroxybutanedioate
CID 10432242

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 4-(2-methyl-1,3-dioxolan-2-yl)-3-oxobutanoate?
The IUPAC name of (4-nitrophenyl)methyl 4-(2-methyl-1,3-dioxolan-2-yl)-3-oxobutanoate (CID 21253089) is (4-nitrophenyl)methyl 4-(2-methyl-1,3-dioxolan-2-yl)-3-oxobutanoate.
What is the SMILES notation for (4-nitrophenyl)methyl 4-(2-methyl-1,3-dioxolan-2-yl)-3-oxobutanoate?
The canonical SMILES for (4-nitrophenyl)methyl 4-(2-methyl-1,3-dioxolan-2-yl)-3-oxobutanoate is CC1(CC(=O)CC(=O)OCc2ccc([N+](=O)[O-])cc2)OCCO1.
What is the InChIKey of (4-nitrophenyl)methyl 4-(2-methyl-1,3-dioxolan-2-yl)-3-oxobutanoate?
The InChIKey is WTAFDTOPBLZBFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO7/c1-15(22-6-7-23-15)9-13(17)8-14(18)21-10-11-2-4-12(5-3-11)16(19)20/h2-5H,6-10H2,1H3.
What are the key properties of (4-nitrophenyl)methyl 4-(2-methyl-1,3-dioxolan-2-yl)-3-oxobutanoate?
(4-nitrophenyl)methyl 4-(2-methyl-1,3-dioxolan-2-yl)-3-oxobutanoate has a molecular weight of 323.30 g/mol, XLogP of 1.75, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl 4-(2-methyl-1,3-dioxolan-2-yl)-3-oxobutanoate is sourced from PubChem (CID 21253089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).