methyl 3-amino-2-(1-methylazetidin-3-yl)propanoate

C8H16N2O2 — CID 83816379

IUPACmethyl 3-amino-2-(1-methylazetidin-3-yl)propanoate
SMILESCOC(=O)C(CN)C1CN(C)C1
InChIInChI=1S/C8H16N2O2/c1-10-4-6(5-10)7(3-9)8(11)12-2/h6-7H,3-5,9H2,1-2H3
InChIKeyCJVHHPQNRCKVFL-UHFFFAOYSA-N
MW172.23 g/mol
LogP-0.70
Rot. Bonds3

About methyl 3-amino-2-(1-methylazetidin-3-yl)propanoate

methyl 3-amino-2-(1-methylazetidin-3-yl)propanoate (PubChem CID 83816379) has the molecular formula C8H16N2O2 and a molecular weight of 172.23 g/mol. Its IUPAC name is methyl 3-amino-2-(1-methylazetidin-3-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-amino-2-(1-methylazetidin-3-yl)propanoate
PubChem CID83816379
Molecular FormulaC8H16N2O2
Molecular Weight172.23 g/mol
Exact Mass172.12
IUPAC Namemethyl 3-amino-2-(1-methylazetidin-3-yl)propanoate
SMILESCOC(=O)C(CN)C1CN(C)C1
InChIInChI=1S/C8H16N2O2/c1-10-4-6(5-10)7(3-9)8(11)12-2/h6-7H,3-5,9H2,1-2H3
InChIKeyCJVHHPQNRCKVFL-UHFFFAOYSA-N
XLogP-0.70
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.23
LogP ≤ 5-0.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-(cyclopropylamino)-2-(1-methylpyrrolidin-3-yl)propanoate
CID 117238066
methyl 3-amino-2-(1-benzylpiperidin-4-yl)propanoate
CID 83826140
methyl 2-(aminomethyl)-3-(1-methylpiperidin-4-yl)propanoate
CID 112709329
(2S)-3-amino-2-[(3R)-1-methylpiperidin-3-yl]propanamide
CID 124668280
methyl 2-cyclopropyl-3-(methylamino)propanoate
CID 117245476
methyl 2-(1,1-dioxothian-4-yl)-3-(4-methylpiperazin-1-yl)propanoate
CID 117239630
2,15-dicyclopropyl-16-methoxy-16-oxohexadecanoic acid
CID 66795678
methyl 2-amino-3-(1-methylpiperidin-4-yl)propanoate
CID 83854817
methyl 2-cyclopentyl-3-sulfanylpropanoate
CID 117245914
methyl 2-[amino-(1-methylpyrrolidin-3-yl)methyl]-3-methylbutanoate
CID 116946118
methyl 3-(3-hydroxyphenoxy)-2-(1-methylpyrrolidin-3-yl)propanoate
CID 117238371
methyl 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-aminopropanoate
CID 115559405

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-2-(1-methylazetidin-3-yl)propanoate?
The IUPAC name of methyl 3-amino-2-(1-methylazetidin-3-yl)propanoate (CID 83816379) is methyl 3-amino-2-(1-methylazetidin-3-yl)propanoate.
What is the SMILES notation for methyl 3-amino-2-(1-methylazetidin-3-yl)propanoate?
The canonical SMILES for methyl 3-amino-2-(1-methylazetidin-3-yl)propanoate is COC(=O)C(CN)C1CN(C)C1.
What is the InChIKey of methyl 3-amino-2-(1-methylazetidin-3-yl)propanoate?
The InChIKey is CJVHHPQNRCKVFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O2/c1-10-4-6(5-10)7(3-9)8(11)12-2/h6-7H,3-5,9H2,1-2H3.
What are the key properties of methyl 3-amino-2-(1-methylazetidin-3-yl)propanoate?
methyl 3-amino-2-(1-methylazetidin-3-yl)propanoate has a molecular weight of 172.23 g/mol, XLogP of -0.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-2-(1-methylazetidin-3-yl)propanoate is sourced from PubChem (CID 83816379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).