tert-butyl N-[3-(cyanomethylamino)-2-(4-hydroxyphenyl)-3-oxopropyl]carbamate

C16H21N3O4 — CID 87994072

IUPACtert-butyl N-[3-(cyanomethylamino)-2-(4-hydroxyphenyl)-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(C(=O)NCC#N)c1ccc(O)cc1
InChIInChI=1S/C16H21N3O4/c1-16(2,3)23-15(22)19-10-13(14(21)18-9-8-17)11-4-6-12(20)7-5-11/h4-7,13,20H,9-10H2,1-3H3,(H,18,21)(H,19,22)
InChIKeyQRJPFFYXDPBMMB-UHFFFAOYSA-N
MW319.36 g/mol
LogP1.64
Rot. Bonds5

About tert-butyl N-[3-(cyanomethylamino)-2-(4-hydroxyphenyl)-3-oxopropyl]carbamate

tert-butyl N-[3-(cyanomethylamino)-2-(4-hydroxyphenyl)-3-oxopropyl]carbamate (PubChem CID 87994072) has the molecular formula C16H21N3O4 and a molecular weight of 319.36 g/mol. Its IUPAC name is tert-butyl N-[3-(cyanomethylamino)-2-(4-hydroxyphenyl)-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(cyanomethylamino)-2-(4-hydroxyphenyl)-3-oxopropyl]carbamate
PubChem CID87994072
Molecular FormulaC16H21N3O4
Molecular Weight319.36 g/mol
Exact Mass319.15
IUPAC Nametert-butyl N-[3-(cyanomethylamino)-2-(4-hydroxyphenyl)-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(C(=O)NCC#N)c1ccc(O)cc1
InChIInChI=1S/C16H21N3O4/c1-16(2,3)23-15(22)19-10-13(14(21)18-9-8-17)11-4-6-12(20)7-5-11/h4-7,13,20H,9-10H2,1-3H3,(H,18,21)(H,19,22)
InChIKeyQRJPFFYXDPBMMB-UHFFFAOYSA-N
XLogP1.64
TPSA111.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

2-(4-hydroxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 20564816
tert-butyl N-[(2S)-2-(4-hydroxyphenyl)propyl]carbamate
CID 129383215
tert-butyl N-[3-(methoxyamino)-3-oxo-2-phenylpropyl]carbamate
CID 57222453
(2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-thiophen-3-ylpropanoic acid
CID 129366888
tert-butyl N-[(2R)-2-(4-hydroxyphenyl)-3-(isoquinolin-6-ylamino)-3-oxopropyl]carbamate
CID 122468504
methyl 2-[4-(aminomethyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 176719173
tert-butyl N-[2,3-dihydroxy-3-[4-(4-hydroxyphenyl)phenyl]propyl]carbamate
CID 170833086
methyl 2-[4-(hydroxymethyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 66599860
methyl 2-[4-(methylcarbamoyloxymethyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 175994947
tert-butyl N-[3,4-dihydroxy-4-(4-hydroxyphenyl)butyl]carbamate
CID 171884279
3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-phenylmethoxyphenyl)propanoic acid
CID 175994952
tert-butyl N-[3-(4-hydroxyphenyl)-2-methyl-3-oxopropyl]carbamate
CID 174419381

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(cyanomethylamino)-2-(4-hydroxyphenyl)-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[3-(cyanomethylamino)-2-(4-hydroxyphenyl)-3-oxopropyl]carbamate (CID 87994072) is tert-butyl N-[3-(cyanomethylamino)-2-(4-hydroxyphenyl)-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(cyanomethylamino)-2-(4-hydroxyphenyl)-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(cyanomethylamino)-2-(4-hydroxyphenyl)-3-oxopropyl]carbamate is CC(C)(C)OC(=O)NCC(C(=O)NCC#N)c1ccc(O)cc1.
What is the InChIKey of tert-butyl N-[3-(cyanomethylamino)-2-(4-hydroxyphenyl)-3-oxopropyl]carbamate?
The InChIKey is QRJPFFYXDPBMMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O4/c1-16(2,3)23-15(22)19-10-13(14(21)18-9-8-17)11-4-6-12(20)7-5-11/h4-7,13,20H,9-10H2,1-3H3,(H,18,21)(H,19,22).
What are the key properties of tert-butyl N-[3-(cyanomethylamino)-2-(4-hydroxyphenyl)-3-oxopropyl]carbamate?
tert-butyl N-[3-(cyanomethylamino)-2-(4-hydroxyphenyl)-3-oxopropyl]carbamate has a molecular weight of 319.36 g/mol, XLogP of 1.64, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(cyanomethylamino)-2-(4-hydroxyphenyl)-3-oxopropyl]carbamate is sourced from PubChem (CID 87994072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).