(4R)-4-amino-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]azepane-4-carbonitrile

C12H23N3O2 — CID 163450077

IUPAC(4R)-4-amino-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]azepane-4-carbonitrile
SMILESCC(C)(C)OC(O)N1CCC[C@](N)(C#N)CC1
InChIInChI=1S/C12H23N3O2/c1-11(2,3)17-10(16)15-7-4-5-12(14,9-13)6-8-15/h10,16H,4-8,14H2,1-3H3/t10?,12-/m1/s1
InChIKeyBFVYOUXUWBOZKG-TVKKRMFBSA-N
MW241.33 g/mol
LogP0.78
Rot. Bonds2

About (4R)-4-amino-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]azepane-4-carbonitrile

(4R)-4-amino-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]azepane-4-carbonitrile (PubChem CID 163450077) has the molecular formula C12H23N3O2 and a molecular weight of 241.33 g/mol. Its IUPAC name is (4R)-4-amino-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]azepane-4-carbonitrile.

Molecular Properties

Compound Name(4R)-4-amino-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]azepane-4-carbonitrile
PubChem CID163450077
Molecular FormulaC12H23N3O2
Molecular Weight241.33 g/mol
Exact Mass241.18
IUPAC Name(4R)-4-amino-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]azepane-4-carbonitrile
SMILESCC(C)(C)OC(O)N1CCC[C@](N)(C#N)CC1
InChIInChI=1S/C12H23N3O2/c1-11(2,3)17-10(16)15-7-4-5-12(14,9-13)6-8-15/h10,16H,4-8,14H2,1-3H3/t10?,12-/m1/s1
InChIKeyBFVYOUXUWBOZKG-TVKKRMFBSA-N
XLogP0.78
TPSA82.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(3-aminopiperidin-1-yl)-[(2-methylpropan-2-yl)oxy]methanol
CID 77442311
tert-butyl (3R)-3-amino-3-cyanopyrrolidine-1-carboxylate
CID 86330831
1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]piperidine-4-carboxamide
CID 123191389
1,4-diaminopiperidine-4-carbonitrile
CID 142484897
(3-methoxypiperidin-1-yl)-[(2-methylpropan-2-yl)oxy]methanol
CID 129222575
1-[(R)-hydroxy-[(2-methylpropan-2-yl)oxy]methyl]azetidin-3-one
CID 177198291
(R)-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]-[(2-methylpropan-2-yl)oxy]methanol
CID 142812058
4-amino-1-(4-tert-butylphenyl)piperidine-4-carbonitrile
CID 117013067
(6-amino-1-azaspiro[3.3]heptan-1-yl)-[(2-methylpropan-2-yl)oxy]methanol
CID 163335591
1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]pyrrolidin-3-one
CID 148583764
tert-butyl 2-amino-2-cyano-7-azaspiro[3.5]nonane-7-carboxylate
CID 137433030
3-amino-1-(4-tert-butylphenyl)piperidine-3-carbonitrile
CID 117012890

Frequently Asked Questions

What is the IUPAC name of (4R)-4-amino-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]azepane-4-carbonitrile?
The IUPAC name of (4R)-4-amino-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]azepane-4-carbonitrile (CID 163450077) is (4R)-4-amino-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]azepane-4-carbonitrile.
What is the SMILES notation for (4R)-4-amino-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]azepane-4-carbonitrile?
The canonical SMILES for (4R)-4-amino-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]azepane-4-carbonitrile is CC(C)(C)OC(O)N1CCC[C@](N)(C#N)CC1.
What is the InChIKey of (4R)-4-amino-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]azepane-4-carbonitrile?
The InChIKey is BFVYOUXUWBOZKG-TVKKRMFBSA-N. The full InChI is InChI=1S/C12H23N3O2/c1-11(2,3)17-10(16)15-7-4-5-12(14,9-13)6-8-15/h10,16H,4-8,14H2,1-3H3/t10?,12-/m1/s1.
What are the key properties of (4R)-4-amino-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]azepane-4-carbonitrile?
(4R)-4-amino-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]azepane-4-carbonitrile has a molecular weight of 241.33 g/mol, XLogP of 0.78, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-amino-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]azepane-4-carbonitrile is sourced from PubChem (CID 163450077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).