[1-(2-amino-4-cyanophenyl)-3-hydroxypropan-2-yl]carbamic acid

C11H13N3O3 — CID 139301196

IUPAC[1-(2-amino-4-cyanophenyl)-3-hydroxypropan-2-yl]carbamic acid
SMILESN#Cc1ccc(CC(CO)NC(=O)O)c(N)c1
InChIInChI=1S/C11H13N3O3/c12-5-7-1-2-8(10(13)3-7)4-9(6-15)14-11(16)17/h1-3,9,14-15H,4,6,13H2,(H,16,17)
InChIKeyZFAPZRKREBJOAN-UHFFFAOYSA-N
MW235.24 g/mol
LogP0.31
Rot. Bonds4

About [1-(2-amino-4-cyanophenyl)-3-hydroxypropan-2-yl]carbamic acid

[1-(2-amino-4-cyanophenyl)-3-hydroxypropan-2-yl]carbamic acid (PubChem CID 139301196) has the molecular formula C11H13N3O3 and a molecular weight of 235.24 g/mol. Its IUPAC name is [1-(2-amino-4-cyanophenyl)-3-hydroxypropan-2-yl]carbamic acid.

Molecular Properties

Compound Name[1-(2-amino-4-cyanophenyl)-3-hydroxypropan-2-yl]carbamic acid
PubChem CID139301196
Molecular FormulaC11H13N3O3
Molecular Weight235.24 g/mol
Exact Mass235.10
IUPAC Name[1-(2-amino-4-cyanophenyl)-3-hydroxypropan-2-yl]carbamic acid
SMILESN#Cc1ccc(CC(CO)NC(=O)O)c(N)c1
InChIInChI=1S/C11H13N3O3/c12-5-7-1-2-8(10(13)3-7)4-9(6-15)14-11(16)17/h1-3,9,14-15H,4,6,13H2,(H,16,17)
InChIKeyZFAPZRKREBJOAN-UHFFFAOYSA-N
XLogP0.31
TPSA119.37 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 50.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-amino-3-(4-cyanophenyl)propan-2-yl]carbamic acid
CID 129188135
methyl 3-(2-amino-4-cyanophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 139301173
tert-butyl N-[(2R)-1-(4-cyano-2-methoxyphenyl)-3-hydroxypropan-2-yl]carbamate
CID 129196909
3-amino-4-[(1R)-1-amino-2-hydroxyethyl]benzonitrile
CID 130634446
2-(4-cyanophenoxy)-N-(1,3-dihydroxypropan-2-yl)propanamide
CID 65315312
methyl (2R)-2-amino-3-(2-amino-5-cyanophenyl)propanoate
CID 171238118
(2S)-2-[(2-chloro-4-cyanophenyl)methylamino]propanoic acid
CID 102669063
2-(4-cyanophenyl)-N-(1-hydroxybutan-2-yl)acetamide
CID 103944313
[(carboxyamino)-(4-cyanophenyl)methyl]carbamic acid
CID 90310855
[1-amino-3-(4-cyanophenyl)-1-sulfanylidenepropan-2-yl]carbamic acid
CID 139301066
2-(4-cyanophenoxy)-N-[(2S)-1-hydroxybutan-2-yl]propanamide
CID 104981500
3-chloro-4-[(1-hydroxybutan-2-ylamino)methyl]benzonitrile
CID 102664054

Frequently Asked Questions

What is the IUPAC name of [1-(2-amino-4-cyanophenyl)-3-hydroxypropan-2-yl]carbamic acid?
The IUPAC name of [1-(2-amino-4-cyanophenyl)-3-hydroxypropan-2-yl]carbamic acid (CID 139301196) is [1-(2-amino-4-cyanophenyl)-3-hydroxypropan-2-yl]carbamic acid.
What is the SMILES notation for [1-(2-amino-4-cyanophenyl)-3-hydroxypropan-2-yl]carbamic acid?
The canonical SMILES for [1-(2-amino-4-cyanophenyl)-3-hydroxypropan-2-yl]carbamic acid is N#Cc1ccc(CC(CO)NC(=O)O)c(N)c1.
What is the InChIKey of [1-(2-amino-4-cyanophenyl)-3-hydroxypropan-2-yl]carbamic acid?
The InChIKey is ZFAPZRKREBJOAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O3/c12-5-7-1-2-8(10(13)3-7)4-9(6-15)14-11(16)17/h1-3,9,14-15H,4,6,13H2,(H,16,17).
What are the key properties of [1-(2-amino-4-cyanophenyl)-3-hydroxypropan-2-yl]carbamic acid?
[1-(2-amino-4-cyanophenyl)-3-hydroxypropan-2-yl]carbamic acid has a molecular weight of 235.24 g/mol, XLogP of 0.31, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-amino-4-cyanophenyl)-3-hydroxypropan-2-yl]carbamic acid is sourced from PubChem (CID 139301196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).