tert-butyl N-[3-diazo-1-(4-fluorophenyl)-2-oxopropyl]carbamate

C14H16FN3O3 — CID 57315180

IUPACtert-butyl N-[3-diazo-1-(4-fluorophenyl)-2-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NC(C(=O)C=[N+]=[N-])c1ccc(F)cc1
InChIInChI=1S/C14H16FN3O3/c1-14(2,3)21-13(20)18-12(11(19)8-17-16)9-4-6-10(15)7-5-9/h4-8,12H,1-3H3,(H,18,20)
InChIKeyPYQUTLKBJORXHL-UHFFFAOYSA-N
MW293.30 g/mol
LogP2.26
Rot. Bonds4

About tert-butyl N-[3-diazo-1-(4-fluorophenyl)-2-oxopropyl]carbamate

tert-butyl N-[3-diazo-1-(4-fluorophenyl)-2-oxopropyl]carbamate (PubChem CID 57315180) has the molecular formula C14H16FN3O3 and a molecular weight of 293.30 g/mol. Its IUPAC name is tert-butyl N-[3-diazo-1-(4-fluorophenyl)-2-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-diazo-1-(4-fluorophenyl)-2-oxopropyl]carbamate
PubChem CID57315180
Molecular FormulaC14H16FN3O3
Molecular Weight293.30 g/mol
Exact Mass293.12
IUPAC Nametert-butyl N-[3-diazo-1-(4-fluorophenyl)-2-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NC(C(=O)C=[N+]=[N-])c1ccc(F)cc1
InChIInChI=1S/C14H16FN3O3/c1-14(2,3)21-13(20)18-12(11(19)8-17-16)9-4-6-10(15)7-5-9/h4-8,12H,1-3H3,(H,18,20)
InChIKeyPYQUTLKBJORXHL-UHFFFAOYSA-N
XLogP2.26
TPSA91.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.30
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

tert-butyl N-[2-[di(propan-2-yl)amino]-1-(4-fluorophenyl)-2-oxoethyl]carbamate
CID 22959070
tert-butyl N-[1-(4-fluorophenyl)ethyl]carbamate
CID 63787964
prop-2-ynyl (2R)-2-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 46703414
tert-butyl N-[1-(4-fluorophenyl)-3-oxopropyl]carbamate
CID 87517923
tert-butyl N-[(S)-cyano-(4-fluorophenyl)methyl]carbamate
CID 51723373
3-(4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2734583
(3R)-3-(4-fluorophenyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 125458102
tert-butyl N-[2-acetyl-1-(4-fluorophenyl)-3-oxobutyl]carbamate
CID 58900587
methyl (3R)-3-(4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 118046253
tert-butyl N-[(3S,4R)-1-diazo-4-methyl-2-oxohexan-3-yl]carbamate
CID 135511827
tert-butyl N-(1-diazo-5-methyl-2-oxohexan-3-yl)carbamate
CID 3633983
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-(trifluoromethyl)phenyl]acetic acid
CID 25417845

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-diazo-1-(4-fluorophenyl)-2-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[3-diazo-1-(4-fluorophenyl)-2-oxopropyl]carbamate (CID 57315180) is tert-butyl N-[3-diazo-1-(4-fluorophenyl)-2-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-diazo-1-(4-fluorophenyl)-2-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-diazo-1-(4-fluorophenyl)-2-oxopropyl]carbamate is CC(C)(C)OC(=O)NC(C(=O)C=[N+]=[N-])c1ccc(F)cc1.
What is the InChIKey of tert-butyl N-[3-diazo-1-(4-fluorophenyl)-2-oxopropyl]carbamate?
The InChIKey is PYQUTLKBJORXHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3O3/c1-14(2,3)21-13(20)18-12(11(19)8-17-16)9-4-6-10(15)7-5-9/h4-8,12H,1-3H3,(H,18,20).
What are the key properties of tert-butyl N-[3-diazo-1-(4-fluorophenyl)-2-oxopropyl]carbamate?
tert-butyl N-[3-diazo-1-(4-fluorophenyl)-2-oxopropyl]carbamate has a molecular weight of 293.30 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-diazo-1-(4-fluorophenyl)-2-oxopropyl]carbamate is sourced from PubChem (CID 57315180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).