3-[2,2-dimethyl-1-(4-nitrophenyl)propoxy]-3-oxopropanoate

C14H16NO6- — CID 131716436

IUPAC3-[2,2-dimethyl-1-(4-nitrophenyl)propoxy]-3-oxopropanoate
SMILESCC(C)(C)C(OC(=O)CC(=O)[O-])c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H17NO6/c1-14(2,3)13(21-12(18)8-11(16)17)9-4-6-10(7-5-9)15(19)20/h4-7,13H,8H2,1-3H3,(H,16,17)/p-1
InChIKeySVFXDORUKWENKK-UHFFFAOYSA-M
MW294.28 g/mol
LogP1.37
Rot. Bonds5

About 3-[2,2-dimethyl-1-(4-nitrophenyl)propoxy]-3-oxopropanoate

3-[2,2-dimethyl-1-(4-nitrophenyl)propoxy]-3-oxopropanoate (PubChem CID 131716436) has the molecular formula C14H16NO6- and a molecular weight of 294.28 g/mol. Its IUPAC name is 3-[2,2-dimethyl-1-(4-nitrophenyl)propoxy]-3-oxopropanoate.

Molecular Properties

Compound Name3-[2,2-dimethyl-1-(4-nitrophenyl)propoxy]-3-oxopropanoate
PubChem CID131716436
Molecular FormulaC14H16NO6-
Molecular Weight294.28 g/mol
Exact Mass294.10
IUPAC Name3-[2,2-dimethyl-1-(4-nitrophenyl)propoxy]-3-oxopropanoate
SMILESCC(C)(C)C(OC(=O)CC(=O)[O-])c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H17NO6/c1-14(2,3)13(21-12(18)8-11(16)17)9-4-6-10(7-5-9)15(19)20/h4-7,13H,8H2,1-3H3,(H,16,17)/p-1
InChIKeySVFXDORUKWENKK-UHFFFAOYSA-M
XLogP1.37
TPSA109.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.28
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

(2S)-3-methyl-2-(4-nitrophenyl)butanoate
CID 6953073
dimethyl 2-(4-nitrophenyl)propanedioate
CID 2764303
[3-methoxy-3-methyl-1-(4-nitrophenyl)butyl] hydrogen carbonate
CID 178081845
methyl (3S)-3-amino-3-(4-nitrophenyl)propanoate;hydrochloride
CID 170900233
(2R)-N-tert-butyl-2-(4-nitrophenyl)propanamide
CID 966380
ethyl (3R)-3-ethoxy-3-(4-nitrophenyl)propanoate
CID 129379762
methyl 3,3-dimethyl-2-[(4-nitrophenyl)methyl]butanoate
CID 59667753
tert-butyl N-[(1S)-1-(4-nitrophenyl)ethyl]carbamate
CID 54477088
1-chloro-1-(4-nitrophenyl)propan-2-one
CID 13381943
3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)propanoic acid
CID 3786935
2,2-dimethyl-1-(4-nitrophenyl)propane-1,3-diol
CID 14941347
(3R)-3-amino-2,2-dimethyl-3-(4-nitrophenyl)propanoic acid
CID 177432789

Frequently Asked Questions

What is the IUPAC name of 3-[2,2-dimethyl-1-(4-nitrophenyl)propoxy]-3-oxopropanoate?
The IUPAC name of 3-[2,2-dimethyl-1-(4-nitrophenyl)propoxy]-3-oxopropanoate (CID 131716436) is 3-[2,2-dimethyl-1-(4-nitrophenyl)propoxy]-3-oxopropanoate.
What is the SMILES notation for 3-[2,2-dimethyl-1-(4-nitrophenyl)propoxy]-3-oxopropanoate?
The canonical SMILES for 3-[2,2-dimethyl-1-(4-nitrophenyl)propoxy]-3-oxopropanoate is CC(C)(C)C(OC(=O)CC(=O)[O-])c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-[2,2-dimethyl-1-(4-nitrophenyl)propoxy]-3-oxopropanoate?
The InChIKey is SVFXDORUKWENKK-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H17NO6/c1-14(2,3)13(21-12(18)8-11(16)17)9-4-6-10(7-5-9)15(19)20/h4-7,13H,8H2,1-3H3,(H,16,17)/p-1.
What are the key properties of 3-[2,2-dimethyl-1-(4-nitrophenyl)propoxy]-3-oxopropanoate?
3-[2,2-dimethyl-1-(4-nitrophenyl)propoxy]-3-oxopropanoate has a molecular weight of 294.28 g/mol, XLogP of 1.37, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,2-dimethyl-1-(4-nitrophenyl)propoxy]-3-oxopropanoate is sourced from PubChem (CID 131716436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).