ethyl 2-[5-[(R)-dimethylamino-(4-nitrophenyl)methyl]tetrazol-1-yl]acetate

C14H18N6O4 — CID 671469

IUPACethyl 2-[5-[(R)-dimethylamino-(4-nitrophenyl)methyl]tetrazol-1-yl]acetate
SMILESCCOC(=O)Cn1nnnc1[C@@H](c1ccc([N+](=O)[O-])cc1)N(C)C
InChIInChI=1S/C14H18N6O4/c1-4-24-12(21)9-19-14(15-16-17-19)13(18(2)3)10-5-7-11(8-6-10)20(22)23/h5-8,13H,4,9H2,1-3H3/t13-/m1/s1
InChIKeyAZSVTUHDFGJTHM-CYBMUJFWSA-N
MW334.34 g/mol
LogP0.80
Rot. Bonds7

About ethyl 2-[5-[(R)-dimethylamino-(4-nitrophenyl)methyl]tetrazol-1-yl]acetate

ethyl 2-[5-[(R)-dimethylamino-(4-nitrophenyl)methyl]tetrazol-1-yl]acetate (PubChem CID 671469) has the molecular formula C14H18N6O4 and a molecular weight of 334.34 g/mol. Its IUPAC name is ethyl 2-[5-[(R)-dimethylamino-(4-nitrophenyl)methyl]tetrazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-[(R)-dimethylamino-(4-nitrophenyl)methyl]tetrazol-1-yl]acetate
PubChem CID671469
Molecular FormulaC14H18N6O4
Molecular Weight334.34 g/mol
Exact Mass334.14
IUPAC Nameethyl 2-[5-[(R)-dimethylamino-(4-nitrophenyl)methyl]tetrazol-1-yl]acetate
SMILESCCOC(=O)Cn1nnnc1[C@@H](c1ccc([N+](=O)[O-])cc1)N(C)C
InChIInChI=1S/C14H18N6O4/c1-4-24-12(21)9-19-14(15-16-17-19)13(18(2)3)10-5-7-11(8-6-10)20(22)23/h5-8,13H,4,9H2,1-3H3/t13-/m1/s1
InChIKeyAZSVTUHDFGJTHM-CYBMUJFWSA-N
XLogP0.80
TPSA116.28 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.34
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

ethyl (3R)-3-ethoxy-3-(4-nitrophenyl)propanoate
CID 129379762
tetraethyl 2-(4-nitrophenyl)propane-1,1,3,3-tetracarboxylate
CID 16744629
ethyl 2-fluoro-2-(4-nitrophenyl)acetate
CID 132529905
ethyl (3R)-3-hydroxy-4-(4-nitrophenyl)butanoate
CID 141390855
ethyl 2-(5-methyl-3-nitropyrazol-1-yl)acetate
CID 771926
diethyl 2-[4-(4-nitrophenyl)phenyl]propanedioate
CID 59464037
ethyl (2S,3R)-2,3-dihydroxy-3-(4-nitrophenyl)propanoate
CID 11149499
N-methyl-2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanyl-N-(4-nitrophenyl)acetamide
CID 36732398
ethyl 2-[5-[(R)-(4-fluorophenyl)-[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-1-ium-1-yl]methyl]tetrazol-1-yl]acetate
CID 6985742
ethyl 2-(4-nitrophenyl)-2-phenylacetate
CID 171639560
ethyl (3S)-3-amino-2-fluoro-3-(4-nitrophenyl)propanoate
CID 171245622
1-(dimethylamino)-1-(4-nitrophenyl)butan-2-one
CID 67724931

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[(R)-dimethylamino-(4-nitrophenyl)methyl]tetrazol-1-yl]acetate?
The IUPAC name of ethyl 2-[5-[(R)-dimethylamino-(4-nitrophenyl)methyl]tetrazol-1-yl]acetate (CID 671469) is ethyl 2-[5-[(R)-dimethylamino-(4-nitrophenyl)methyl]tetrazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[5-[(R)-dimethylamino-(4-nitrophenyl)methyl]tetrazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[5-[(R)-dimethylamino-(4-nitrophenyl)methyl]tetrazol-1-yl]acetate is CCOC(=O)Cn1nnnc1[C@@H](c1ccc([N+](=O)[O-])cc1)N(C)C.
What is the InChIKey of ethyl 2-[5-[(R)-dimethylamino-(4-nitrophenyl)methyl]tetrazol-1-yl]acetate?
The InChIKey is AZSVTUHDFGJTHM-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H18N6O4/c1-4-24-12(21)9-19-14(15-16-17-19)13(18(2)3)10-5-7-11(8-6-10)20(22)23/h5-8,13H,4,9H2,1-3H3/t13-/m1/s1.
What are the key properties of ethyl 2-[5-[(R)-dimethylamino-(4-nitrophenyl)methyl]tetrazol-1-yl]acetate?
ethyl 2-[5-[(R)-dimethylamino-(4-nitrophenyl)methyl]tetrazol-1-yl]acetate has a molecular weight of 334.34 g/mol, XLogP of 0.80, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[(R)-dimethylamino-(4-nitrophenyl)methyl]tetrazol-1-yl]acetate is sourced from PubChem (CID 671469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).