tert-butyl N-[1-(4-cyanophenyl)-3-hydroxybutyl]-N-hydroxycarbamate

C16H22N2O4 — CID 175327867

IUPACtert-butyl N-[1-(4-cyanophenyl)-3-hydroxybutyl]-N-hydroxycarbamate
SMILESCC(O)CC(c1ccc(C#N)cc1)N(O)C(=O)OC(C)(C)C
InChIInChI=1S/C16H22N2O4/c1-11(19)9-14(13-7-5-12(10-17)6-8-13)18(21)15(20)22-16(2,3)4/h5-8,11,14,19,21H,9H2,1-4H3
InChIKeyOCMAPQXXZBYSGU-UHFFFAOYSA-N
MW306.36 g/mol
LogP3.00
Rot. Bonds4

About tert-butyl N-[1-(4-cyanophenyl)-3-hydroxybutyl]-N-hydroxycarbamate

tert-butyl N-[1-(4-cyanophenyl)-3-hydroxybutyl]-N-hydroxycarbamate (PubChem CID 175327867) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is tert-butyl N-[1-(4-cyanophenyl)-3-hydroxybutyl]-N-hydroxycarbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(4-cyanophenyl)-3-hydroxybutyl]-N-hydroxycarbamate
PubChem CID175327867
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Nametert-butyl N-[1-(4-cyanophenyl)-3-hydroxybutyl]-N-hydroxycarbamate
SMILESCC(O)CC(c1ccc(C#N)cc1)N(O)C(=O)OC(C)(C)C
InChIInChI=1S/C16H22N2O4/c1-11(19)9-14(13-7-5-12(10-17)6-8-13)18(21)15(20)22-16(2,3)4/h5-8,11,14,19,21H,9H2,1-4H3
InChIKeyOCMAPQXXZBYSGU-UHFFFAOYSA-N
XLogP3.00
TPSA93.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[1-(4-cyanophenyl)-3-hydroxypropyl]-N-hydroxycarbamate
CID 129188716
tert-butyl N-[2-[1-(4-cyanophenyl)ethylamino]ethyl]-N-methylcarbamate
CID 103921202
tert-butyl N-[(1S)-1-(4-cyanophenyl)ethyl]carbamate
CID 59462304
tert-butyl N-(N-amino-4-cyanoanilino)-N-methylcarbamate
CID 131970520
tert-butyl N-[(1S)-1-(4-cyanophenyl)-2-hydroxyethyl]carbamate
CID 124648636
[1-(4-cyanophenyl)-3-hydroxypropyl]-hydroxycarbamic acid
CID 175383452
tert-butyl 2-[(4-cyanophenyl)methyl-propan-2-ylamino]acetate
CID 86866922
4-acetylbenzonitrile;tert-butyl 2-[1-(4-cyanophenyl)ethylamino]acetate
CID 159286158
tert-butyl N-[2-[2-[[(1R)-1-(4-cyanophenyl)ethyl]carbamoyl]phenyl]ethyl]carbamate
CID 167894250
tert-butyl N-[3-(4-cyanophenyl)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl]carbamate
CID 21070243
4-[1-[(2-methylpropan-2-yl)oxyamino]ethyl]benzonitrile
CID 82721123
tert-butyl N-[3-(4-cyanoanilino)-2-hydroxypropyl]carbamate
CID 67540537

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(4-cyanophenyl)-3-hydroxybutyl]-N-hydroxycarbamate?
The IUPAC name of tert-butyl N-[1-(4-cyanophenyl)-3-hydroxybutyl]-N-hydroxycarbamate (CID 175327867) is tert-butyl N-[1-(4-cyanophenyl)-3-hydroxybutyl]-N-hydroxycarbamate.
What is the SMILES notation for tert-butyl N-[1-(4-cyanophenyl)-3-hydroxybutyl]-N-hydroxycarbamate?
The canonical SMILES for tert-butyl N-[1-(4-cyanophenyl)-3-hydroxybutyl]-N-hydroxycarbamate is CC(O)CC(c1ccc(C#N)cc1)N(O)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-(4-cyanophenyl)-3-hydroxybutyl]-N-hydroxycarbamate?
The InChIKey is OCMAPQXXZBYSGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-11(19)9-14(13-7-5-12(10-17)6-8-13)18(21)15(20)22-16(2,3)4/h5-8,11,14,19,21H,9H2,1-4H3.
What are the key properties of tert-butyl N-[1-(4-cyanophenyl)-3-hydroxybutyl]-N-hydroxycarbamate?
tert-butyl N-[1-(4-cyanophenyl)-3-hydroxybutyl]-N-hydroxycarbamate has a molecular weight of 306.36 g/mol, XLogP of 3.00, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(4-cyanophenyl)-3-hydroxybutyl]-N-hydroxycarbamate is sourced from PubChem (CID 175327867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).