tert-butyl-[1-hydrazinyl-1-oxo-3-(4-prop-2-enoxyphenyl)propan-2-yl]carbamic acid

C17H25N3O4 — CID 90122425

IUPACtert-butyl-[1-hydrazinyl-1-oxo-3-(4-prop-2-enoxyphenyl)propan-2-yl]carbamic acid
SMILESC=CCOc1ccc(CC(C(=O)NN)N(C(=O)O)C(C)(C)C)cc1
InChIInChI=1S/C17H25N3O4/c1-5-10-24-13-8-6-12(7-9-13)11-14(15(21)19-18)20(16(22)23)17(2,3)4/h5-9,14H,1,10-11,18H2,2-4H3,(H,19,21)(H,22,23)
InChIKeyLVAHEYQBRTYFPI-UHFFFAOYSA-N
MW335.40 g/mol
LogP1.93
Rot. Bonds7

About tert-butyl-[1-hydrazinyl-1-oxo-3-(4-prop-2-enoxyphenyl)propan-2-yl]carbamic acid

tert-butyl-[1-hydrazinyl-1-oxo-3-(4-prop-2-enoxyphenyl)propan-2-yl]carbamic acid (PubChem CID 90122425) has the molecular formula C17H25N3O4 and a molecular weight of 335.40 g/mol. Its IUPAC name is tert-butyl-[1-hydrazinyl-1-oxo-3-(4-prop-2-enoxyphenyl)propan-2-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[1-hydrazinyl-1-oxo-3-(4-prop-2-enoxyphenyl)propan-2-yl]carbamic acid
PubChem CID90122425
Molecular FormulaC17H25N3O4
Molecular Weight335.40 g/mol
Exact Mass335.18
IUPAC Nametert-butyl-[1-hydrazinyl-1-oxo-3-(4-prop-2-enoxyphenyl)propan-2-yl]carbamic acid
SMILESC=CCOc1ccc(CC(C(=O)NN)N(C(=O)O)C(C)(C)C)cc1
InChIInChI=1S/C17H25N3O4/c1-5-10-24-13-8-6-12(7-9-13)11-14(15(21)19-18)20(16(22)23)17(2,3)4/h5-9,14H,1,10-11,18H2,2-4H3,(H,19,21)(H,22,23)
InChIKeyLVAHEYQBRTYFPI-UHFFFAOYSA-N
XLogP1.93
TPSA104.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-amino-3-(4-prop-2-enoxyphenyl)propanoate
CID 123981961
(3S)-3-amino-4-(4-prop-2-enoxyphenyl)butan-2-one
CID 170070468
sodium [(2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-prop-2-enoxyphenyl)propanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]azanide
CID 10459984
[1-amino-1-oxo-3-(4-prop-2-enoxyphenyl)propan-2-yl]carbamic acid
CID 90134477
methyl (2S)-3-(4-prop-2-enoxyphenyl)-2-pyrrol-1-ylpropanoate
CID 102183908
(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-prop-2-enoxyphenyl)propanoyl]amino]butanoic acid
CID 66847200
[(2S)-1-(2-aminoethylamino)-3-(4-ethoxyphenyl)propan-2-yl]-tert-butylcarbamic acid
CID 146482980
3-amino-N-methyl-N-[(4-prop-2-enoxyphenyl)methyl]propanamide
CID 54868947
2-amino-N,2-dimethyl-N-[(4-prop-2-enoxyphenyl)methyl]butanamide
CID 79805127
tert-butyl-[(2S)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]carbamic acid
CID 67430309
tert-butyl N-[1-[methoxy(methyl)amino]-1-oxo-3-(4-prop-2-enoxyphenyl)propan-2-yl]carbamate
CID 134396974
(2S)-2-(diphosphanylamino)-3-(4-prop-2-enoxyphenyl)propanoic acid
CID 59990438

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[1-hydrazinyl-1-oxo-3-(4-prop-2-enoxyphenyl)propan-2-yl]carbamic acid?
The IUPAC name of tert-butyl-[1-hydrazinyl-1-oxo-3-(4-prop-2-enoxyphenyl)propan-2-yl]carbamic acid (CID 90122425) is tert-butyl-[1-hydrazinyl-1-oxo-3-(4-prop-2-enoxyphenyl)propan-2-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[1-hydrazinyl-1-oxo-3-(4-prop-2-enoxyphenyl)propan-2-yl]carbamic acid?
The canonical SMILES for tert-butyl-[1-hydrazinyl-1-oxo-3-(4-prop-2-enoxyphenyl)propan-2-yl]carbamic acid is C=CCOc1ccc(CC(C(=O)NN)N(C(=O)O)C(C)(C)C)cc1.
What is the InChIKey of tert-butyl-[1-hydrazinyl-1-oxo-3-(4-prop-2-enoxyphenyl)propan-2-yl]carbamic acid?
The InChIKey is LVAHEYQBRTYFPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O4/c1-5-10-24-13-8-6-12(7-9-13)11-14(15(21)19-18)20(16(22)23)17(2,3)4/h5-9,14H,1,10-11,18H2,2-4H3,(H,19,21)(H,22,23).
What are the key properties of tert-butyl-[1-hydrazinyl-1-oxo-3-(4-prop-2-enoxyphenyl)propan-2-yl]carbamic acid?
tert-butyl-[1-hydrazinyl-1-oxo-3-(4-prop-2-enoxyphenyl)propan-2-yl]carbamic acid has a molecular weight of 335.40 g/mol, XLogP of 1.93, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[1-hydrazinyl-1-oxo-3-(4-prop-2-enoxyphenyl)propan-2-yl]carbamic acid is sourced from PubChem (CID 90122425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).