prop-2-enyl 2-diazo-3-oxo-4-[(2R,3S)-4-oxo-3-[(1R)-1-prop-2-enoxycarbonyloxyethyl]azetidin-2-yl]butanoate

C16H19N3O7 — CID 57097501

IUPACprop-2-enyl 2-diazo-3-oxo-4-[(2R,3S)-4-oxo-3-[(1R)-1-prop-2-enoxycarbonyloxyethyl]azetidin-2-yl]butanoate
SMILESC=CCOC(=O)O[C@H](C)[C@H]1C(=O)N[C@@H]1CC(=O)C(=[N+]=[N-])C(=O)OCC=C
InChIInChI=1S/C16H19N3O7/c1-4-6-24-15(22)13(19-17)11(20)8-10-12(14(21)18-10)9(3)26-16(23)25-7-5-2/h4-5,9-10,12H,1-2,6-8H2,3H3,(H,18,21)/t9-,10-,12-/m1/s1
InChIKeyHWBHJOQIPRAVOH-CKYFFXLPSA-N
MW365.34 g/mol
LogP0.19
Rot. Bonds10

About prop-2-enyl 2-diazo-3-oxo-4-[(2R,3S)-4-oxo-3-[(1R)-1-prop-2-enoxycarbonyloxyethyl]azetidin-2-yl]butanoate

prop-2-enyl 2-diazo-3-oxo-4-[(2R,3S)-4-oxo-3-[(1R)-1-prop-2-enoxycarbonyloxyethyl]azetidin-2-yl]butanoate (PubChem CID 57097501) has the molecular formula C16H19N3O7 and a molecular weight of 365.34 g/mol. Its IUPAC name is prop-2-enyl 2-diazo-3-oxo-4-[(2R,3S)-4-oxo-3-[(1R)-1-prop-2-enoxycarbonyloxyethyl]azetidin-2-yl]butanoate.

Molecular Properties

Compound Nameprop-2-enyl 2-diazo-3-oxo-4-[(2R,3S)-4-oxo-3-[(1R)-1-prop-2-enoxycarbonyloxyethyl]azetidin-2-yl]butanoate
PubChem CID57097501
Molecular FormulaC16H19N3O7
Molecular Weight365.34 g/mol
Exact Mass365.12
IUPAC Nameprop-2-enyl 2-diazo-3-oxo-4-[(2R,3S)-4-oxo-3-[(1R)-1-prop-2-enoxycarbonyloxyethyl]azetidin-2-yl]butanoate
SMILESC=CCOC(=O)O[C@H](C)[C@H]1C(=O)N[C@@H]1CC(=O)C(=[N+]=[N-])C(=O)OCC=C
InChIInChI=1S/C16H19N3O7/c1-4-6-24-15(22)13(19-17)11(20)8-10-12(14(21)18-10)9(3)26-16(23)25-7-5-2/h4-5,9-10,12H,1-2,6-8H2,3H3,(H,18,21)/t9-,10-,12-/m1/s1
InChIKeyHWBHJOQIPRAVOH-CKYFFXLPSA-N
XLogP0.19
TPSA144.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.34
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-diazo-3-oxo-4-[(2R,3S)-4-oxo-3-[(1R)-1-prop-2-enoxycarbonyloxyethyl]azetidin-2-yl]butanoate?
The IUPAC name of prop-2-enyl 2-diazo-3-oxo-4-[(2R,3S)-4-oxo-3-[(1R)-1-prop-2-enoxycarbonyloxyethyl]azetidin-2-yl]butanoate (CID 57097501) is prop-2-enyl 2-diazo-3-oxo-4-[(2R,3S)-4-oxo-3-[(1R)-1-prop-2-enoxycarbonyloxyethyl]azetidin-2-yl]butanoate.
What is the SMILES notation for prop-2-enyl 2-diazo-3-oxo-4-[(2R,3S)-4-oxo-3-[(1R)-1-prop-2-enoxycarbonyloxyethyl]azetidin-2-yl]butanoate?
The canonical SMILES for prop-2-enyl 2-diazo-3-oxo-4-[(2R,3S)-4-oxo-3-[(1R)-1-prop-2-enoxycarbonyloxyethyl]azetidin-2-yl]butanoate is C=CCOC(=O)O[C@H](C)[C@H]1C(=O)N[C@@H]1CC(=O)C(=[N+]=[N-])C(=O)OCC=C.
What is the InChIKey of prop-2-enyl 2-diazo-3-oxo-4-[(2R,3S)-4-oxo-3-[(1R)-1-prop-2-enoxycarbonyloxyethyl]azetidin-2-yl]butanoate?
The InChIKey is HWBHJOQIPRAVOH-CKYFFXLPSA-N. The full InChI is InChI=1S/C16H19N3O7/c1-4-6-24-15(22)13(19-17)11(20)8-10-12(14(21)18-10)9(3)26-16(23)25-7-5-2/h4-5,9-10,12H,1-2,6-8H2,3H3,(H,18,21)/t9-,10-,12-/m1/s1.
What are the key properties of prop-2-enyl 2-diazo-3-oxo-4-[(2R,3S)-4-oxo-3-[(1R)-1-prop-2-enoxycarbonyloxyethyl]azetidin-2-yl]butanoate?
prop-2-enyl 2-diazo-3-oxo-4-[(2R,3S)-4-oxo-3-[(1R)-1-prop-2-enoxycarbonyloxyethyl]azetidin-2-yl]butanoate has a molecular weight of 365.34 g/mol, XLogP of 0.19, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-diazo-3-oxo-4-[(2R,3S)-4-oxo-3-[(1R)-1-prop-2-enoxycarbonyloxyethyl]azetidin-2-yl]butanoate is sourced from PubChem (CID 57097501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).