methyl 2-amino-3-(azepan-1-yl)-2-cyclopropylpropanoate

C13H24N2O2 — CID 63907282

IUPACmethyl 2-amino-3-(azepan-1-yl)-2-cyclopropylpropanoate
SMILESCOC(=O)C(N)(CN1CCCCCC1)C1CC1
InChIInChI=1S/C13H24N2O2/c1-17-12(16)13(14,11-6-7-11)10-15-8-4-2-3-5-9-15/h11H,2-10,14H2,1H3
InChIKeyZQBGMFRBXIAOLA-UHFFFAOYSA-N
MW240.35 g/mol
LogP1.14
Rot. Bonds4

About methyl 2-amino-3-(azepan-1-yl)-2-cyclopropylpropanoate

methyl 2-amino-3-(azepan-1-yl)-2-cyclopropylpropanoate (PubChem CID 63907282) has the molecular formula C13H24N2O2 and a molecular weight of 240.35 g/mol. Its IUPAC name is methyl 2-amino-3-(azepan-1-yl)-2-cyclopropylpropanoate.

Molecular Properties

Compound Namemethyl 2-amino-3-(azepan-1-yl)-2-cyclopropylpropanoate
PubChem CID63907282
Molecular FormulaC13H24N2O2
Molecular Weight240.35 g/mol
Exact Mass240.18
IUPAC Namemethyl 2-amino-3-(azepan-1-yl)-2-cyclopropylpropanoate
SMILESCOC(=O)C(N)(CN1CCCCCC1)C1CC1
InChIInChI=1S/C13H24N2O2/c1-17-12(16)13(14,11-6-7-11)10-15-8-4-2-3-5-9-15/h11H,2-10,14H2,1H3
InChIKeyZQBGMFRBXIAOLA-UHFFFAOYSA-N
XLogP1.14
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-amino-2-cyclopropyl-3-(4-methyl-1,4-diazepan-1-yl)propanoate
CID 63908493
ethyl 2-amino-3-(azepan-1-yl)-2-cyclopropylpropanoate
CID 63907466
methyl 2-amino-2-cyclopropyl-3-(4,4-dimethylazepan-1-yl)propanoate
CID 65282048
methyl 2-amino-2-cyclopropyl-3-(3-pyrrolidin-1-ylpyrrolidin-1-yl)propanoate
CID 63925815
methyl 2-amino-2-cyclopropyl-3-(4-methylsulfonylpiperazin-1-yl)propanoate
CID 63927438
methyl 2-amino-2-cyclopropyl-3-(3-methoxypyrrolidin-1-yl)propanoate
CID 103538014
methyl 2-amino-2-cyclopropyl-3-[3-(methoxymethyl)pyrrolidin-1-yl]propanoate
CID 64583947
methyl 2-amino-2-cyclopropyl-3-[methyl(2-pyrrolidin-1-ylethyl)amino]propanoate
CID 63927657
ethyl 2-amino-2-cyclopropyl-3-(1,4-oxazepan-4-yl)propanoate
CID 63927435
methyl 2-amino-2-cyclohexyl-3-fluoropropanoate
CID 105455426
ethyl 3-(azepan-1-yl)-2-cyclopropyl-2-(ethylamino)propanoate
CID 63907858
methyl 2-cyclopropyl-2-(methylamino)-3-(4-methylazepan-1-yl)propanoate
CID 63927664

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-(azepan-1-yl)-2-cyclopropylpropanoate?
The IUPAC name of methyl 2-amino-3-(azepan-1-yl)-2-cyclopropylpropanoate (CID 63907282) is methyl 2-amino-3-(azepan-1-yl)-2-cyclopropylpropanoate.
What is the SMILES notation for methyl 2-amino-3-(azepan-1-yl)-2-cyclopropylpropanoate?
The canonical SMILES for methyl 2-amino-3-(azepan-1-yl)-2-cyclopropylpropanoate is COC(=O)C(N)(CN1CCCCCC1)C1CC1.
What is the InChIKey of methyl 2-amino-3-(azepan-1-yl)-2-cyclopropylpropanoate?
The InChIKey is ZQBGMFRBXIAOLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O2/c1-17-12(16)13(14,11-6-7-11)10-15-8-4-2-3-5-9-15/h11H,2-10,14H2,1H3.
What are the key properties of methyl 2-amino-3-(azepan-1-yl)-2-cyclopropylpropanoate?
methyl 2-amino-3-(azepan-1-yl)-2-cyclopropylpropanoate has a molecular weight of 240.35 g/mol, XLogP of 1.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-(azepan-1-yl)-2-cyclopropylpropanoate is sourced from PubChem (CID 63907282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).