(2R)-2-amino-1-[2-(hydroxymethyl)azepan-1-yl]-3-methylbutan-1-one

C12H24N2O2 — CID 104891495

IUPAC(2R)-2-amino-1-[2-(hydroxymethyl)azepan-1-yl]-3-methylbutan-1-one
SMILESCC(C)[C@@H](N)C(=O)N1CCCCCC1CO
InChIInChI=1S/C12H24N2O2/c1-9(2)11(13)12(16)14-7-5-3-4-6-10(14)8-15/h9-11,15H,3-8,13H2,1-2H3/t10?,11-/m1/s1
InChIKeyLZPVZHPPSPVHQO-RRKGBCIJSA-N
MW228.34 g/mol
LogP0.73
Rot. Bonds3

About (2R)-2-amino-1-[2-(hydroxymethyl)azepan-1-yl]-3-methylbutan-1-one

(2R)-2-amino-1-[2-(hydroxymethyl)azepan-1-yl]-3-methylbutan-1-one (PubChem CID 104891495) has the molecular formula C12H24N2O2 and a molecular weight of 228.34 g/mol. Its IUPAC name is (2R)-2-amino-1-[2-(hydroxymethyl)azepan-1-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name(2R)-2-amino-1-[2-(hydroxymethyl)azepan-1-yl]-3-methylbutan-1-one
PubChem CID104891495
Molecular FormulaC12H24N2O2
Molecular Weight228.34 g/mol
Exact Mass228.18
IUPAC Name(2R)-2-amino-1-[2-(hydroxymethyl)azepan-1-yl]-3-methylbutan-1-one
SMILESCC(C)[C@@H](N)C(=O)N1CCCCCC1CO
InChIInChI=1S/C12H24N2O2/c1-9(2)11(13)12(16)14-7-5-3-4-6-10(14)8-15/h9-11,15H,3-8,13H2,1-2H3/t10?,11-/m1/s1
InChIKeyLZPVZHPPSPVHQO-RRKGBCIJSA-N
XLogP0.73
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-amino-1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-methylbutan-1-one
CID 79013261
(2R)-2-amino-1-(2-ethylazepan-1-yl)-3-methylbutan-1-one
CID 104689769
(2S)-2-amino-1-[2-(2-hydroxyethyl)piperidin-1-yl]-3-methylbutan-1-one
CID 61149140
(2R)-2-amino-1-(2-ethylpyrrolidin-1-yl)-3-methylbutan-1-one
CID 79012804
(2S)-2-amino-1-[2-(hydroxymethyl)piperidin-1-yl]-4-methylpentan-1-one
CID 61155952
3-[2-(hydroxymethyl)piperidin-1-yl]-2-methyl-3-oxopropanoic acid
CID 114897379
2,2-diamino-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 126732263
1-(2-amino-3-methylbutanoyl)azepane-2-carboxylic acid
CID 64562703
2-amino-1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one
CID 68920514
2-ethyl-1-[2-(hydroxymethyl)piperidin-1-yl]butan-1-one
CID 43429060
2-amino-1-[2-(hydroxymethyl)pyrrolidin-1-yl]-4-methylpentan-1-one
CID 61409806
2-amino-3-methyl-1-[2-[[methyl(propan-2-yl)amino]methyl]pyrrolidin-1-yl]butan-1-one
CID 77144333

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-1-[2-(hydroxymethyl)azepan-1-yl]-3-methylbutan-1-one?
The IUPAC name of (2R)-2-amino-1-[2-(hydroxymethyl)azepan-1-yl]-3-methylbutan-1-one (CID 104891495) is (2R)-2-amino-1-[2-(hydroxymethyl)azepan-1-yl]-3-methylbutan-1-one.
What is the SMILES notation for (2R)-2-amino-1-[2-(hydroxymethyl)azepan-1-yl]-3-methylbutan-1-one?
The canonical SMILES for (2R)-2-amino-1-[2-(hydroxymethyl)azepan-1-yl]-3-methylbutan-1-one is CC(C)[C@@H](N)C(=O)N1CCCCCC1CO.
What is the InChIKey of (2R)-2-amino-1-[2-(hydroxymethyl)azepan-1-yl]-3-methylbutan-1-one?
The InChIKey is LZPVZHPPSPVHQO-RRKGBCIJSA-N. The full InChI is InChI=1S/C12H24N2O2/c1-9(2)11(13)12(16)14-7-5-3-4-6-10(14)8-15/h9-11,15H,3-8,13H2,1-2H3/t10?,11-/m1/s1.
What are the key properties of (2R)-2-amino-1-[2-(hydroxymethyl)azepan-1-yl]-3-methylbutan-1-one?
(2R)-2-amino-1-[2-(hydroxymethyl)azepan-1-yl]-3-methylbutan-1-one has a molecular weight of 228.34 g/mol, XLogP of 0.73, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-1-[2-(hydroxymethyl)azepan-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 104891495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).