methyl 3-(2-amino-1-hydroxyethyl)azepane-1-carboxylate

C10H20N2O3 — CID 115006437

IUPACmethyl 3-(2-amino-1-hydroxyethyl)azepane-1-carboxylate
SMILESCOC(=O)N1CCCCC(C(O)CN)C1
InChIInChI=1S/C10H20N2O3/c1-15-10(14)12-5-3-2-4-8(7-12)9(13)6-11/h8-9,13H,2-7,11H2,1H3
InChIKeyCPJXPOMIDHMQFM-UHFFFAOYSA-N
MW216.28 g/mol
LogP0.17
Rot. Bonds2

About methyl 3-(2-amino-1-hydroxyethyl)azepane-1-carboxylate

methyl 3-(2-amino-1-hydroxyethyl)azepane-1-carboxylate (PubChem CID 115006437) has the molecular formula C10H20N2O3 and a molecular weight of 216.28 g/mol. Its IUPAC name is methyl 3-(2-amino-1-hydroxyethyl)azepane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-(2-amino-1-hydroxyethyl)azepane-1-carboxylate
PubChem CID115006437
Molecular FormulaC10H20N2O3
Molecular Weight216.28 g/mol
Exact Mass216.15
IUPAC Namemethyl 3-(2-amino-1-hydroxyethyl)azepane-1-carboxylate
SMILESCOC(=O)N1CCCCC(C(O)CN)C1
InChIInChI=1S/C10H20N2O3/c1-15-10(14)12-5-3-2-4-8(7-12)9(13)6-11/h8-9,13H,2-7,11H2,1H3
InChIKeyCPJXPOMIDHMQFM-UHFFFAOYSA-N
XLogP0.17
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-(2-amino-1-hydroxyethyl)piperidine-1-carboxylate
CID 83881160
methyl (3S)-3-[(1R)-1-aminoethyl]piperidine-1-carboxylate
CID 95320381
methyl 3-butan-2-ylpiperidine-1-carboxylate
CID 171824675
methyl 2-(2-amino-1-hydroxyethyl)piperidine-1-carboxylate
CID 83881158
methyl 3-(2-aminopropyl)azepane-1-carboxylate
CID 112716648
methyl 3-[1-(methylamino)ethyl]piperidine-1-carboxylate
CID 83880752
1-[4-(2-amino-1-hydroxyethyl)azepan-1-yl]ethanone
CID 115006831
methyl 3-[(1-cyclopentyl-2-hydroxyethoxy)carbamoylamino]piperidine-1-carboxylate
CID 154785811
methyl 3-(cyclopentylmethylamino)piperidine-1-carboxylate
CID 83997762
3-O-ethyl 1-O-methyl (3S)-piperidine-1,3-dicarboxylate
CID 51681874
1-[3-(2-amino-1-hydroxyethyl)azetidin-1-yl]ethanone
CID 115006765
methyl 3-acetylpiperidine-1-carboxylate
CID 59841149

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-amino-1-hydroxyethyl)azepane-1-carboxylate?
The IUPAC name of methyl 3-(2-amino-1-hydroxyethyl)azepane-1-carboxylate (CID 115006437) is methyl 3-(2-amino-1-hydroxyethyl)azepane-1-carboxylate.
What is the SMILES notation for methyl 3-(2-amino-1-hydroxyethyl)azepane-1-carboxylate?
The canonical SMILES for methyl 3-(2-amino-1-hydroxyethyl)azepane-1-carboxylate is COC(=O)N1CCCCC(C(O)CN)C1.
What is the InChIKey of methyl 3-(2-amino-1-hydroxyethyl)azepane-1-carboxylate?
The InChIKey is CPJXPOMIDHMQFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O3/c1-15-10(14)12-5-3-2-4-8(7-12)9(13)6-11/h8-9,13H,2-7,11H2,1H3.
What are the key properties of methyl 3-(2-amino-1-hydroxyethyl)azepane-1-carboxylate?
methyl 3-(2-amino-1-hydroxyethyl)azepane-1-carboxylate has a molecular weight of 216.28 g/mol, XLogP of 0.17, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-amino-1-hydroxyethyl)azepane-1-carboxylate is sourced from PubChem (CID 115006437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).