[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl] 5-[3-(trifluoromethyl)phenyl]pentanoate

C17H23F3N2O4 — CID 66629338

IUPAC[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl] 5-[3-(trifluoromethyl)phenyl]pentanoate
SMILESCC(C)(C)OC(=O)NNOC(=O)CCCCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H23F3N2O4/c1-16(2,3)25-15(24)21-22-26-14(23)10-5-4-7-12-8-6-9-13(11-12)17(18,19)20/h6,8-9,11,22H,4-5,7,10H2,1-3H3,(H,21,24)
InChIKeyGQHKYOVVWCUMSR-UHFFFAOYSA-N
MW376.38 g/mol
LogP3.91
Rot. Bonds7

About [2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl] 5-[3-(trifluoromethyl)phenyl]pentanoate

[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl] 5-[3-(trifluoromethyl)phenyl]pentanoate (PubChem CID 66629338) has the molecular formula C17H23F3N2O4 and a molecular weight of 376.38 g/mol. Its IUPAC name is [2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl] 5-[3-(trifluoromethyl)phenyl]pentanoate.

Molecular Properties

Compound Name[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl] 5-[3-(trifluoromethyl)phenyl]pentanoate
PubChem CID66629338
Molecular FormulaC17H23F3N2O4
Molecular Weight376.38 g/mol
Exact Mass376.16
IUPAC Name[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl] 5-[3-(trifluoromethyl)phenyl]pentanoate
SMILESCC(C)(C)OC(=O)NNOC(=O)CCCCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H23F3N2O4/c1-16(2,3)25-15(24)21-22-26-14(23)10-5-4-7-12-8-6-9-13(11-12)17(18,19)20/h6,8-9,11,22H,4-5,7,10H2,1-3H3,(H,21,24)
InChIKeyGQHKYOVVWCUMSR-UHFFFAOYSA-N
XLogP3.91
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.38
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-[3-(trifluoromethyl)phenyl]propanoate
CID 157381278
2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-(trifluoromethyl)phenyl]butanoic acid
CID 91623690
2-methylidene-6-[3-(trifluoromethyl)phenyl]hexanoic acid
CID 142067095
[(2-methylpropan-2-yl)oxycarbonylamino] 4-phenylbutanoate
CID 121415285
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-(trifluoromethyl)phenyl]propanoate
CID 7020839
tert-butyl N-[4-oxo-4-[2-[[3-(trifluoromethyl)phenyl]methyl]phenyl]butyl]carbamate
CID 123993064
tert-butyl 2-[[N'-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetate
CID 111783667
tert-butyl N-[2-[[3-(trifluoromethyl)phenyl]methylamino]cyclopropyl]carbamate
CID 107238059
pentyl 5-(3-tert-butylphenyl)pentanoate
CID 174752066
3-[3-(trifluoromethyl)phenyl]propan-1-ol
CID 18755618
N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]hydroxylamine
CID 105456998
tert-butyl N-[4-(3-aminophenyl)butyl]carbamate
CID 122523747

Frequently Asked Questions

What is the IUPAC name of [2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl] 5-[3-(trifluoromethyl)phenyl]pentanoate?
The IUPAC name of [2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl] 5-[3-(trifluoromethyl)phenyl]pentanoate (CID 66629338) is [2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl] 5-[3-(trifluoromethyl)phenyl]pentanoate.
What is the SMILES notation for [2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl] 5-[3-(trifluoromethyl)phenyl]pentanoate?
The canonical SMILES for [2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl] 5-[3-(trifluoromethyl)phenyl]pentanoate is CC(C)(C)OC(=O)NNOC(=O)CCCCc1cccc(C(F)(F)F)c1.
What is the InChIKey of [2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl] 5-[3-(trifluoromethyl)phenyl]pentanoate?
The InChIKey is GQHKYOVVWCUMSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3N2O4/c1-16(2,3)25-15(24)21-22-26-14(23)10-5-4-7-12-8-6-9-13(11-12)17(18,19)20/h6,8-9,11,22H,4-5,7,10H2,1-3H3,(H,21,24).
What are the key properties of [2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl] 5-[3-(trifluoromethyl)phenyl]pentanoate?
[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl] 5-[3-(trifluoromethyl)phenyl]pentanoate has a molecular weight of 376.38 g/mol, XLogP of 3.91, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl] 5-[3-(trifluoromethyl)phenyl]pentanoate is sourced from PubChem (CID 66629338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).