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

C17H21N3O7 — CID 57256977

IUPACprop-2-enyl (4R)-2-diazo-3-oxo-4-[(2R,3S)-4-oxo-3-[(1R)-1-prop-2-enoxycarbonyloxyethyl]azetidin-2-yl]pentanoate
SMILESC=CCOC(=O)O[C@H](C)[C@H]1C(=O)N[C@@H]1[C@@H](C)C(=O)C(=[N+]=[N-])C(=O)OCC=C
InChIInChI=1S/C17H21N3O7/c1-5-7-25-16(23)13(20-18)14(21)9(3)12-11(15(22)19-12)10(4)27-17(24)26-8-6-2/h5-6,9-12H,1-2,7-8H2,3-4H3,(H,19,22)/t9-,10-,11-,12-/m1/s1
InChIKeyYHSFCOXHKYIDKV-DDHJBXDOSA-N
MW379.37 g/mol
LogP0.43
Rot. Bonds10

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

prop-2-enyl (4R)-2-diazo-3-oxo-4-[(2R,3S)-4-oxo-3-[(1R)-1-prop-2-enoxycarbonyloxyethyl]azetidin-2-yl]pentanoate (PubChem CID 57256977) has the molecular formula C17H21N3O7 and a molecular weight of 379.37 g/mol. Its IUPAC name is prop-2-enyl (4R)-2-diazo-3-oxo-4-[(2R,3S)-4-oxo-3-[(1R)-1-prop-2-enoxycarbonyloxyethyl]azetidin-2-yl]pentanoate.

Molecular Properties

Compound Nameprop-2-enyl (4R)-2-diazo-3-oxo-4-[(2R,3S)-4-oxo-3-[(1R)-1-prop-2-enoxycarbonyloxyethyl]azetidin-2-yl]pentanoate
PubChem CID57256977
Molecular FormulaC17H21N3O7
Molecular Weight379.37 g/mol
Exact Mass379.14
IUPAC Nameprop-2-enyl (4R)-2-diazo-3-oxo-4-[(2R,3S)-4-oxo-3-[(1R)-1-prop-2-enoxycarbonyloxyethyl]azetidin-2-yl]pentanoate
SMILESC=CCOC(=O)O[C@H](C)[C@H]1C(=O)N[C@@H]1[C@@H](C)C(=O)C(=[N+]=[N-])C(=O)OCC=C
InChIInChI=1S/C17H21N3O7/c1-5-7-25-16(23)13(20-18)14(21)9(3)12-11(15(22)19-12)10(4)27-17(24)26-8-6-2/h5-6,9-12H,1-2,7-8H2,3-4H3,(H,19,22)/t9-,10-,11-,12-/m1/s1
InChIKeyYHSFCOXHKYIDKV-DDHJBXDOSA-N
XLogP0.43
TPSA144.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.37
LogP ≤ 50.43
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 (4R)-2-diazo-3-oxo-4-[(2R,3S)-4-oxo-3-[(1R)-1-prop-2-enoxycarbonyloxyethyl]azetidin-2-yl]pentanoate?
The IUPAC name of prop-2-enyl (4R)-2-diazo-3-oxo-4-[(2R,3S)-4-oxo-3-[(1R)-1-prop-2-enoxycarbonyloxyethyl]azetidin-2-yl]pentanoate (CID 57256977) is prop-2-enyl (4R)-2-diazo-3-oxo-4-[(2R,3S)-4-oxo-3-[(1R)-1-prop-2-enoxycarbonyloxyethyl]azetidin-2-yl]pentanoate.
What is the SMILES notation for prop-2-enyl (4R)-2-diazo-3-oxo-4-[(2R,3S)-4-oxo-3-[(1R)-1-prop-2-enoxycarbonyloxyethyl]azetidin-2-yl]pentanoate?
The canonical SMILES for prop-2-enyl (4R)-2-diazo-3-oxo-4-[(2R,3S)-4-oxo-3-[(1R)-1-prop-2-enoxycarbonyloxyethyl]azetidin-2-yl]pentanoate is C=CCOC(=O)O[C@H](C)[C@H]1C(=O)N[C@@H]1[C@@H](C)C(=O)C(=[N+]=[N-])C(=O)OCC=C.
What is the InChIKey of prop-2-enyl (4R)-2-diazo-3-oxo-4-[(2R,3S)-4-oxo-3-[(1R)-1-prop-2-enoxycarbonyloxyethyl]azetidin-2-yl]pentanoate?
The InChIKey is YHSFCOXHKYIDKV-DDHJBXDOSA-N. The full InChI is InChI=1S/C17H21N3O7/c1-5-7-25-16(23)13(20-18)14(21)9(3)12-11(15(22)19-12)10(4)27-17(24)26-8-6-2/h5-6,9-12H,1-2,7-8H2,3-4H3,(H,19,22)/t9-,10-,11-,12-/m1/s1.
What are the key properties of prop-2-enyl (4R)-2-diazo-3-oxo-4-[(2R,3S)-4-oxo-3-[(1R)-1-prop-2-enoxycarbonyloxyethyl]azetidin-2-yl]pentanoate?
prop-2-enyl (4R)-2-diazo-3-oxo-4-[(2R,3S)-4-oxo-3-[(1R)-1-prop-2-enoxycarbonyloxyethyl]azetidin-2-yl]pentanoate has a molecular weight of 379.37 g/mol, XLogP of 0.43, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (4R)-2-diazo-3-oxo-4-[(2R,3S)-4-oxo-3-[(1R)-1-prop-2-enoxycarbonyloxyethyl]azetidin-2-yl]pentanoate is sourced from PubChem (CID 57256977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).