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

C15H20N2O4 — CID 129188716

IUPACtert-butyl N-[1-(4-cyanophenyl)-3-hydroxypropyl]-N-hydroxycarbamate
SMILESCC(C)(C)OC(=O)N(O)C(CCO)c1ccc(C#N)cc1
InChIInChI=1S/C15H20N2O4/c1-15(2,3)21-14(19)17(20)13(8-9-18)12-6-4-11(10-16)5-7-12/h4-7,13,18,20H,8-9H2,1-3H3
InChIKeyJPPYGOJWGMFEFX-UHFFFAOYSA-N
MW292.34 g/mol
LogP2.61
Rot. Bonds4

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

tert-butyl N-[1-(4-cyanophenyl)-3-hydroxypropyl]-N-hydroxycarbamate (PubChem CID 129188716) has the molecular formula C15H20N2O4 and a molecular weight of 292.34 g/mol. Its IUPAC name is tert-butyl N-[1-(4-cyanophenyl)-3-hydroxypropyl]-N-hydroxycarbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(4-cyanophenyl)-3-hydroxypropyl]-N-hydroxycarbamate
PubChem CID129188716
Molecular FormulaC15H20N2O4
Molecular Weight292.34 g/mol
Exact Mass292.14
IUPAC Nametert-butyl N-[1-(4-cyanophenyl)-3-hydroxypropyl]-N-hydroxycarbamate
SMILESCC(C)(C)OC(=O)N(O)C(CCO)c1ccc(C#N)cc1
InChIInChI=1S/C15H20N2O4/c1-15(2,3)21-14(19)17(20)13(8-9-18)12-6-4-11(10-16)5-7-12/h4-7,13,18,20H,8-9H2,1-3H3
InChIKeyJPPYGOJWGMFEFX-UHFFFAOYSA-N
XLogP2.61
TPSA93.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 52.61
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-hydroxybutyl]-N-hydroxycarbamate
CID 175327867
[1-(4-cyanophenyl)-3-hydroxypropyl]-hydroxycarbamic acid
CID 175383452
tert-butyl N-[1-(3,5-difluorophenyl)-3-hydroxypropyl]-N-hydroxycarbamate
CID 155250734
tert-butyl N-hydroxy-N-(3-hydroxy-1-imidazo[1,2-a]pyridin-6-ylpropyl)carbamate
CID 162376290
tert-butyl N-hydroxy-N-[3-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)propyl]carbamate
CID 162376612
tert-butyl N-[(1S)-1-(4-cyanophenyl)-2-hydroxyethyl]carbamate
CID 124648636
tert-butyl N-[2-[1-(4-cyanophenyl)ethylamino]ethyl]-N-methylcarbamate
CID 103921202
[4-[1-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-hydroxypropyl]phenyl] N,N-dimethylcarbamate
CID 68819415
tert-butyl N-[(1S)-1-(4-cyanophenyl)ethyl]carbamate
CID 59462304
tert-butyl N-(N-amino-4-cyanoanilino)-N-methylcarbamate
CID 131970520
[1-(5-cyano-3-pyridinyl)-3-hydroxypropyl]-hydroxycarbamic acid
CID 175327842
tert-butyl N-[(4-tert-butylphenyl)-cyanomethyl]-N-methylcarbamate
CID 82124732

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(4-cyanophenyl)-3-hydroxypropyl]-N-hydroxycarbamate?
The IUPAC name of tert-butyl N-[1-(4-cyanophenyl)-3-hydroxypropyl]-N-hydroxycarbamate (CID 129188716) is tert-butyl N-[1-(4-cyanophenyl)-3-hydroxypropyl]-N-hydroxycarbamate.
What is the SMILES notation for tert-butyl N-[1-(4-cyanophenyl)-3-hydroxypropyl]-N-hydroxycarbamate?
The canonical SMILES for tert-butyl N-[1-(4-cyanophenyl)-3-hydroxypropyl]-N-hydroxycarbamate is CC(C)(C)OC(=O)N(O)C(CCO)c1ccc(C#N)cc1.
What is the InChIKey of tert-butyl N-[1-(4-cyanophenyl)-3-hydroxypropyl]-N-hydroxycarbamate?
The InChIKey is JPPYGOJWGMFEFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-15(2,3)21-14(19)17(20)13(8-9-18)12-6-4-11(10-16)5-7-12/h4-7,13,18,20H,8-9H2,1-3H3.
What are the key properties of tert-butyl N-[1-(4-cyanophenyl)-3-hydroxypropyl]-N-hydroxycarbamate?
tert-butyl N-[1-(4-cyanophenyl)-3-hydroxypropyl]-N-hydroxycarbamate has a molecular weight of 292.34 g/mol, XLogP of 2.61, 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-hydroxypropyl]-N-hydroxycarbamate is sourced from PubChem (CID 129188716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).