methyl 2-amino-2-cyclopropyl-3-(4,4-dimethylazepan-1-yl)propanoate

C15H28N2O2 — CID 65282048

IUPACmethyl 2-amino-2-cyclopropyl-3-(4,4-dimethylazepan-1-yl)propanoate
SMILESCOC(=O)C(N)(CN1CCCC(C)(C)CC1)C1CC1
InChIInChI=1S/C15H28N2O2/c1-14(2)7-4-9-17(10-8-14)11-15(16,12-5-6-12)13(18)19-3/h12H,4-11,16H2,1-3H3
InChIKeyXNAWQXWYLFYNMH-UHFFFAOYSA-N
MW268.40 g/mol
LogP1.78
Rot. Bonds4

About methyl 2-amino-2-cyclopropyl-3-(4,4-dimethylazepan-1-yl)propanoate

methyl 2-amino-2-cyclopropyl-3-(4,4-dimethylazepan-1-yl)propanoate (PubChem CID 65282048) has the molecular formula C15H28N2O2 and a molecular weight of 268.40 g/mol. Its IUPAC name is methyl 2-amino-2-cyclopropyl-3-(4,4-dimethylazepan-1-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-amino-2-cyclopropyl-3-(4,4-dimethylazepan-1-yl)propanoate
PubChem CID65282048
Molecular FormulaC15H28N2O2
Molecular Weight268.40 g/mol
Exact Mass268.22
IUPAC Namemethyl 2-amino-2-cyclopropyl-3-(4,4-dimethylazepan-1-yl)propanoate
SMILESCOC(=O)C(N)(CN1CCCC(C)(C)CC1)C1CC1
InChIInChI=1S/C15H28N2O2/c1-14(2)7-4-9-17(10-8-14)11-15(16,12-5-6-12)13(18)19-3/h12H,4-11,16H2,1-3H3
InChIKeyXNAWQXWYLFYNMH-UHFFFAOYSA-N
XLogP1.78
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-amino-3-(azepan-1-yl)-2-cyclopropylpropanoate
CID 63907282
methyl 2-amino-2-cyclopropyl-3-(4-methyl-1,4-diazepan-1-yl)propanoate
CID 63908493
methyl 2-amino-2-cyclopropyl-3-(4-methylsulfonylpiperazin-1-yl)propanoate
CID 63927438
methyl 2-amino-6-(4,4-dimethylazepan-1-yl)-2-methylhexanoate
CID 65281847
ethyl 2-amino-3-(azepan-1-yl)-2-cyclopropylpropanoate
CID 63907466
methyl 2-amino-2-cyclopropyl-3-(3-methoxypyrrolidin-1-yl)propanoate
CID 103538014
methyl 2-amino-2-cyclopropyl-3-(3-pyrrolidin-1-ylpyrrolidin-1-yl)propanoate
CID 63925815
methyl 2-amino-2-cyclopropyl-3-[3-(methoxymethyl)pyrrolidin-1-yl]propanoate
CID 64583947
methyl 2-amino-2-cyclopropyl-3-(4,4-dimethylcyclohexyl)oxypropanoate
CID 114342105
2-amino-3-(8-azaspiro[4.5]decan-8-yl)-2-cyclopropylpropanamide
CID 63926414
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

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-2-cyclopropyl-3-(4,4-dimethylazepan-1-yl)propanoate?
The IUPAC name of methyl 2-amino-2-cyclopropyl-3-(4,4-dimethylazepan-1-yl)propanoate (CID 65282048) is methyl 2-amino-2-cyclopropyl-3-(4,4-dimethylazepan-1-yl)propanoate.
What is the SMILES notation for methyl 2-amino-2-cyclopropyl-3-(4,4-dimethylazepan-1-yl)propanoate?
The canonical SMILES for methyl 2-amino-2-cyclopropyl-3-(4,4-dimethylazepan-1-yl)propanoate is COC(=O)C(N)(CN1CCCC(C)(C)CC1)C1CC1.
What is the InChIKey of methyl 2-amino-2-cyclopropyl-3-(4,4-dimethylazepan-1-yl)propanoate?
The InChIKey is XNAWQXWYLFYNMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O2/c1-14(2)7-4-9-17(10-8-14)11-15(16,12-5-6-12)13(18)19-3/h12H,4-11,16H2,1-3H3.
What are the key properties of methyl 2-amino-2-cyclopropyl-3-(4,4-dimethylazepan-1-yl)propanoate?
methyl 2-amino-2-cyclopropyl-3-(4,4-dimethylazepan-1-yl)propanoate has a molecular weight of 268.40 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-2-cyclopropyl-3-(4,4-dimethylazepan-1-yl)propanoate is sourced from PubChem (CID 65282048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).