ethyl (4R)-4-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]-3-oxopentanoate

C12H19NO5 — CID 11832064

IUPACethyl (4R)-4-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]-3-oxopentanoate
SMILESCCOC(=O)CC(=O)[C@H](C)[C@H]1NC(=O)[C@@H]1[C@@H](C)O
InChIInChI=1S/C12H19NO5/c1-4-18-9(16)5-8(15)6(2)11-10(7(3)14)12(17)13-11/h6-7,10-11,14H,4-5H2,1-3H3,(H,13,17)/t6-,7+,10+,11+/m0/s1
InChIKeyKGFDRYMZVHOUNT-AMDBMLIDSA-N
MW257.29 g/mol
LogP-0.36
Rot. Bonds6

About ethyl (4R)-4-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]-3-oxopentanoate

ethyl (4R)-4-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]-3-oxopentanoate (PubChem CID 11832064) has the molecular formula C12H19NO5 and a molecular weight of 257.29 g/mol. Its IUPAC name is ethyl (4R)-4-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]-3-oxopentanoate.

Molecular Properties

Compound Nameethyl (4R)-4-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]-3-oxopentanoate
PubChem CID11832064
Molecular FormulaC12H19NO5
Molecular Weight257.29 g/mol
Exact Mass257.13
IUPAC Nameethyl (4R)-4-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]-3-oxopentanoate
SMILESCCOC(=O)CC(=O)[C@H](C)[C@H]1NC(=O)[C@@H]1[C@@H](C)O
InChIInChI=1S/C12H19NO5/c1-4-18-9(16)5-8(15)6(2)11-10(7(3)14)12(17)13-11/h6-7,10-11,14H,4-5H2,1-3H3,(H,13,17)/t6-,7+,10+,11+/m0/s1
InChIKeyKGFDRYMZVHOUNT-AMDBMLIDSA-N
XLogP-0.36
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 5-0.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethyl (4R)-4-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]-3-oxopentanoate with MolForge

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Related Compounds

4-(3-oxopentan-2-yl)-3-propan-2-ylazetidin-2-one
CID 144843383
ethyl 4-methyl-3,5-dioxoheptanoate
CID 169440232
(3S,4R)-4-[(2R)-1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl]-3-[(1R)-1-hydroxyethyl]azetidin-2-one
CID 86342811
ethyl (4S)-4-methyl-3-oxohexanoate
CID 58970620
ethyl (4S)-4,5-dimethyl-3-oxohexanoate
CID 118282267
ethyl (4S)-4-amino-6-methyl-3-oxoheptanoate;hydrochloride
CID 11550442
diethyl 2-hydroxybutanedioate;diethyl propanedioate
CID 174923020
ethyl 3-oxobutanoate;propan-2-ol
CID 22062382
ethyl 4,6-dimethyl-3-oxoheptanoate
CID 174479071
ethyl (2S)-2-(2,4,6-trioxo-1,3-diazinan-5-yl)propanoate
CID 86699673
bis(ethyl 3-oxobutanoate);bis(propan-2-ol);titanium
CID 173023205
CID 118525431
CID 118525431

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-4-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]-3-oxopentanoate?
The IUPAC name of ethyl (4R)-4-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]-3-oxopentanoate (CID 11832064) is ethyl (4R)-4-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]-3-oxopentanoate.
What is the SMILES notation for ethyl (4R)-4-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]-3-oxopentanoate?
The canonical SMILES for ethyl (4R)-4-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]-3-oxopentanoate is CCOC(=O)CC(=O)[C@H](C)[C@H]1NC(=O)[C@@H]1[C@@H](C)O.
What is the InChIKey of ethyl (4R)-4-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]-3-oxopentanoate?
The InChIKey is KGFDRYMZVHOUNT-AMDBMLIDSA-N. The full InChI is InChI=1S/C12H19NO5/c1-4-18-9(16)5-8(15)6(2)11-10(7(3)14)12(17)13-11/h6-7,10-11,14H,4-5H2,1-3H3,(H,13,17)/t6-,7+,10+,11+/m0/s1.
What are the key properties of ethyl (4R)-4-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]-3-oxopentanoate?
ethyl (4R)-4-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]-3-oxopentanoate has a molecular weight of 257.29 g/mol, XLogP of -0.36, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-4-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]-3-oxopentanoate is sourced from PubChem (CID 11832064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).