ethyl 2-diazo-4,4,4-trifluoro-3-hydroxy-3-[(4-methylphenyl)carbamoyl]butanoate

C14H14F3N3O4 — CID 137288115

IUPACethyl 2-diazo-4,4,4-trifluoro-3-hydroxy-3-[(4-methylphenyl)carbamoyl]butanoate
SMILESCCOC(=O)C(=[N+]=[N-])C(O)(C(=O)Nc1ccc(C)cc1)C(F)(F)F
InChIInChI=1S/C14H14F3N3O4/c1-3-24-11(21)10(20-18)13(23,14(15,16)17)12(22)19-9-6-4-8(2)5-7-9/h4-7,23H,3H2,1-2H3,(H,19,22)
InChIKeyNLMGQIZTMZYUBA-UHFFFAOYSA-N
MW345.28 g/mol
LogP1.46
Rot. Bonds5

About ethyl 2-diazo-4,4,4-trifluoro-3-hydroxy-3-[(4-methylphenyl)carbamoyl]butanoate

ethyl 2-diazo-4,4,4-trifluoro-3-hydroxy-3-[(4-methylphenyl)carbamoyl]butanoate (PubChem CID 137288115) has the molecular formula C14H14F3N3O4 and a molecular weight of 345.28 g/mol. Its IUPAC name is ethyl 2-diazo-4,4,4-trifluoro-3-hydroxy-3-[(4-methylphenyl)carbamoyl]butanoate.

Molecular Properties

Compound Nameethyl 2-diazo-4,4,4-trifluoro-3-hydroxy-3-[(4-methylphenyl)carbamoyl]butanoate
PubChem CID137288115
Molecular FormulaC14H14F3N3O4
Molecular Weight345.28 g/mol
Exact Mass345.09
IUPAC Nameethyl 2-diazo-4,4,4-trifluoro-3-hydroxy-3-[(4-methylphenyl)carbamoyl]butanoate
SMILESCCOC(=O)C(=[N+]=[N-])C(O)(C(=O)Nc1ccc(C)cc1)C(F)(F)F
InChIInChI=1S/C14H14F3N3O4/c1-3-24-11(21)10(20-18)13(23,14(15,16)17)12(22)19-9-6-4-8(2)5-7-9/h4-7,23H,3H2,1-2H3,(H,19,22)
InChIKeyNLMGQIZTMZYUBA-UHFFFAOYSA-N
XLogP1.46
TPSA112.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.28
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

3,3,3-trifluoro-2,2-bis(4-methylanilino)-N-(4-methylphenyl)propanamide
CID 2305407
4-O-ethyl 1-O-methyl 3-diazo-2-hydroxy-2-phenylbutanedioate
CID 102169704
ethyl 2-cyano-3-(4-methylanilino)-3-sulfanylprop-2-enoate
CID 4078500
ethane;ethyl N-(4-methylphenyl)carbamate
CID 143199598
ethyl 3,3-bis(4-chlorophenyl)-2-diazo-3-hydroxypropanoate
CID 122366224
2,2-difluoro-N-(4-methylphenyl)-3-oxobutanamide
CID 102107594
2-hydroxy-2-methyl-3-(4-methylphenoxy)-N-(4-methylphenyl)propanamide
CID 23596876
(2S)-2-hydroxy-2-methyl-3-(4-methylphenoxy)-N-(4-methylphenyl)propanamide
CID 58594527
butane;methyl N-(4-methylphenyl)carbamate
CID 155739087
diethyl 2-[(4-methylphenyl)carbamoyl]propanedioate
CID 135030041
ethyl 3-(4-methylanilino)propanoate
CID 23052674
ethyl (Z,4S)-2-(4-methylanilino)-4-(4-methylphenyl)hex-2-enoate
CID 101460532

Frequently Asked Questions

What is the IUPAC name of ethyl 2-diazo-4,4,4-trifluoro-3-hydroxy-3-[(4-methylphenyl)carbamoyl]butanoate?
The IUPAC name of ethyl 2-diazo-4,4,4-trifluoro-3-hydroxy-3-[(4-methylphenyl)carbamoyl]butanoate (CID 137288115) is ethyl 2-diazo-4,4,4-trifluoro-3-hydroxy-3-[(4-methylphenyl)carbamoyl]butanoate.
What is the SMILES notation for ethyl 2-diazo-4,4,4-trifluoro-3-hydroxy-3-[(4-methylphenyl)carbamoyl]butanoate?
The canonical SMILES for ethyl 2-diazo-4,4,4-trifluoro-3-hydroxy-3-[(4-methylphenyl)carbamoyl]butanoate is CCOC(=O)C(=[N+]=[N-])C(O)(C(=O)Nc1ccc(C)cc1)C(F)(F)F.
What is the InChIKey of ethyl 2-diazo-4,4,4-trifluoro-3-hydroxy-3-[(4-methylphenyl)carbamoyl]butanoate?
The InChIKey is NLMGQIZTMZYUBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N3O4/c1-3-24-11(21)10(20-18)13(23,14(15,16)17)12(22)19-9-6-4-8(2)5-7-9/h4-7,23H,3H2,1-2H3,(H,19,22).
What are the key properties of ethyl 2-diazo-4,4,4-trifluoro-3-hydroxy-3-[(4-methylphenyl)carbamoyl]butanoate?
ethyl 2-diazo-4,4,4-trifluoro-3-hydroxy-3-[(4-methylphenyl)carbamoyl]butanoate has a molecular weight of 345.28 g/mol, XLogP of 1.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-diazo-4,4,4-trifluoro-3-hydroxy-3-[(4-methylphenyl)carbamoyl]butanoate is sourced from PubChem (CID 137288115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).