ethyl 3-(3-aminoazetidin-1-yl)butanoate

C9H18N2O2 — CID 65249618

IUPACethyl 3-(3-aminoazetidin-1-yl)butanoate
SMILESCCOC(=O)CC(C)N1CC(N)C1
InChIInChI=1S/C9H18N2O2/c1-3-13-9(12)4-7(2)11-5-8(10)6-11/h7-8H,3-6,10H2,1-2H3
InChIKeyYSXHZQPZUYMYFZ-UHFFFAOYSA-N
MW186.25 g/mol
LogP-0.03
Rot. Bonds4

About ethyl 3-(3-aminoazetidin-1-yl)butanoate

ethyl 3-(3-aminoazetidin-1-yl)butanoate (PubChem CID 65249618) has the molecular formula C9H18N2O2 and a molecular weight of 186.25 g/mol. Its IUPAC name is ethyl 3-(3-aminoazetidin-1-yl)butanoate.

Molecular Properties

Compound Nameethyl 3-(3-aminoazetidin-1-yl)butanoate
PubChem CID65249618
Molecular FormulaC9H18N2O2
Molecular Weight186.25 g/mol
Exact Mass186.14
IUPAC Nameethyl 3-(3-aminoazetidin-1-yl)butanoate
SMILESCCOC(=O)CC(C)N1CC(N)C1
InChIInChI=1S/C9H18N2O2/c1-3-13-9(12)4-7(2)11-5-8(10)6-11/h7-8H,3-6,10H2,1-2H3
InChIKeyYSXHZQPZUYMYFZ-UHFFFAOYSA-N
XLogP-0.03
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 5-0.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]butanoate
CID 79411173
ethyl 3-[(3R)-3-aminopiperidin-1-yl]butanoate
CID 102984888
ethyl 2-(3-aminoazetidin-1-yl)propanoate
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ethyl 3-(4-hydroxypiperidin-1-yl)butanoate
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ethyl 3-[4-(cyclopropylmethylamino)piperidin-1-yl]butanoate
CID 115307352
ethyl (3R)-1-(4-ethoxy-4-oxobutan-2-yl)piperidine-3-carboxylate
CID 115538013
ethyl 1-(4-ethoxy-4-oxobutan-2-yl)piperidine-3-carboxylate
CID 62028790
ethyl 3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)butanoate
CID 79935337
ethyl 3-(4-methylsulfonylpiperazin-1-yl)butanoate
CID 62993635
ethyl 3-(3-aminoazetidin-1-yl)-2-methylpropanoate
CID 65250331
ethyl 4-piperidin-1-ylpentanoate
CID 67188448
ethyl 6-amino-3,4-dimethyl-6-oxohexanoate
CID 59188853

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-aminoazetidin-1-yl)butanoate?
The IUPAC name of ethyl 3-(3-aminoazetidin-1-yl)butanoate (CID 65249618) is ethyl 3-(3-aminoazetidin-1-yl)butanoate.
What is the SMILES notation for ethyl 3-(3-aminoazetidin-1-yl)butanoate?
The canonical SMILES for ethyl 3-(3-aminoazetidin-1-yl)butanoate is CCOC(=O)CC(C)N1CC(N)C1.
What is the InChIKey of ethyl 3-(3-aminoazetidin-1-yl)butanoate?
The InChIKey is YSXHZQPZUYMYFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O2/c1-3-13-9(12)4-7(2)11-5-8(10)6-11/h7-8H,3-6,10H2,1-2H3.
What are the key properties of ethyl 3-(3-aminoazetidin-1-yl)butanoate?
ethyl 3-(3-aminoazetidin-1-yl)butanoate has a molecular weight of 186.25 g/mol, XLogP of -0.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-aminoazetidin-1-yl)butanoate is sourced from PubChem (CID 65249618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).