ethyl 2-[(2S,3S)-4-oxo-3-[(1R)-1-phenylmethoxycarbonyloxyethyl]azetidin-2-yl]propanoate

C18H23NO6 — CID 22841887

IUPACethyl 2-[(2S,3S)-4-oxo-3-[(1R)-1-phenylmethoxycarbonyloxyethyl]azetidin-2-yl]propanoate
SMILESCCOC(=O)C(C)[C@H]1NC(=O)[C@@H]1[C@@H](C)OC(=O)OCc1ccccc1
InChIInChI=1S/C18H23NO6/c1-4-23-17(21)11(2)15-14(16(20)19-15)12(3)25-18(22)24-10-13-8-6-5-7-9-13/h5-9,11-12,14-15H,4,10H2,1-3H3,(H,19,20)/t11?,12-,14-,15-/m1/s1
InChIKeyKPGBQFYYOROLOE-ZJPTYJIISA-N
MW349.38 g/mol
LogP2.04
Rot. Bonds7

About ethyl 2-[(2S,3S)-4-oxo-3-[(1R)-1-phenylmethoxycarbonyloxyethyl]azetidin-2-yl]propanoate

ethyl 2-[(2S,3S)-4-oxo-3-[(1R)-1-phenylmethoxycarbonyloxyethyl]azetidin-2-yl]propanoate (PubChem CID 22841887) has the molecular formula C18H23NO6 and a molecular weight of 349.38 g/mol. Its IUPAC name is ethyl 2-[(2S,3S)-4-oxo-3-[(1R)-1-phenylmethoxycarbonyloxyethyl]azetidin-2-yl]propanoate.

Molecular Properties

Compound Nameethyl 2-[(2S,3S)-4-oxo-3-[(1R)-1-phenylmethoxycarbonyloxyethyl]azetidin-2-yl]propanoate
PubChem CID22841887
Molecular FormulaC18H23NO6
Molecular Weight349.38 g/mol
Exact Mass349.15
IUPAC Nameethyl 2-[(2S,3S)-4-oxo-3-[(1R)-1-phenylmethoxycarbonyloxyethyl]azetidin-2-yl]propanoate
SMILESCCOC(=O)C(C)[C@H]1NC(=O)[C@@H]1[C@@H](C)OC(=O)OCc1ccccc1
InChIInChI=1S/C18H23NO6/c1-4-23-17(21)11(2)15-14(16(20)19-15)12(3)25-18(22)24-10-13-8-6-5-7-9-13/h5-9,11-12,14-15H,4,10H2,1-3H3,(H,19,20)/t11?,12-,14-,15-/m1/s1
InChIKeyKPGBQFYYOROLOE-ZJPTYJIISA-N
XLogP2.04
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.38
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2S,3S)-4-oxo-3-[(1R)-1-phenylmethoxycarbonyloxyethyl]azetidin-2-yl]propanoate?
The IUPAC name of ethyl 2-[(2S,3S)-4-oxo-3-[(1R)-1-phenylmethoxycarbonyloxyethyl]azetidin-2-yl]propanoate (CID 22841887) is ethyl 2-[(2S,3S)-4-oxo-3-[(1R)-1-phenylmethoxycarbonyloxyethyl]azetidin-2-yl]propanoate.
What is the SMILES notation for ethyl 2-[(2S,3S)-4-oxo-3-[(1R)-1-phenylmethoxycarbonyloxyethyl]azetidin-2-yl]propanoate?
The canonical SMILES for ethyl 2-[(2S,3S)-4-oxo-3-[(1R)-1-phenylmethoxycarbonyloxyethyl]azetidin-2-yl]propanoate is CCOC(=O)C(C)[C@H]1NC(=O)[C@@H]1[C@@H](C)OC(=O)OCc1ccccc1.
What is the InChIKey of ethyl 2-[(2S,3S)-4-oxo-3-[(1R)-1-phenylmethoxycarbonyloxyethyl]azetidin-2-yl]propanoate?
The InChIKey is KPGBQFYYOROLOE-ZJPTYJIISA-N. The full InChI is InChI=1S/C18H23NO6/c1-4-23-17(21)11(2)15-14(16(20)19-15)12(3)25-18(22)24-10-13-8-6-5-7-9-13/h5-9,11-12,14-15H,4,10H2,1-3H3,(H,19,20)/t11?,12-,14-,15-/m1/s1.
What are the key properties of ethyl 2-[(2S,3S)-4-oxo-3-[(1R)-1-phenylmethoxycarbonyloxyethyl]azetidin-2-yl]propanoate?
ethyl 2-[(2S,3S)-4-oxo-3-[(1R)-1-phenylmethoxycarbonyloxyethyl]azetidin-2-yl]propanoate has a molecular weight of 349.38 g/mol, XLogP of 2.04, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2S,3S)-4-oxo-3-[(1R)-1-phenylmethoxycarbonyloxyethyl]azetidin-2-yl]propanoate is sourced from PubChem (CID 22841887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).