(2Z)-2-[(5R)-7-oxo-2-phenylmethoxycarbonyl-4-oxa-1-azabicyclo[3.2.0]heptan-3-ylidene]pent-4-enoic acid

C18H17NO6 — CID 118987477

IUPAC(2Z)-2-[(5R)-7-oxo-2-phenylmethoxycarbonyl-4-oxa-1-azabicyclo[3.2.0]heptan-3-ylidene]pent-4-enoic acid
SMILESC=CC/C(C(=O)O)=C1/O[C@@H]2CC(=O)N2C1C(=O)OCc1ccccc1
InChIInChI=1S/C18H17NO6/c1-2-6-12(17(21)22)16-15(19-13(20)9-14(19)25-16)18(23)24-10-11-7-4-3-5-8-11/h2-5,7-8,14-15H,1,6,9-10H2,(H,21,22)/b16-12-/t14-,15?/m1/s1
InChIKeyRBWUPNXZJVLGSA-OPGGXJNDSA-N
MW343.34 g/mol
LogP1.60
Rot. Bonds6

About (2Z)-2-[(5R)-7-oxo-2-phenylmethoxycarbonyl-4-oxa-1-azabicyclo[3.2.0]heptan-3-ylidene]pent-4-enoic acid

(2Z)-2-[(5R)-7-oxo-2-phenylmethoxycarbonyl-4-oxa-1-azabicyclo[3.2.0]heptan-3-ylidene]pent-4-enoic acid (PubChem CID 118987477) has the molecular formula C18H17NO6 and a molecular weight of 343.34 g/mol. Its IUPAC name is (2Z)-2-[(5R)-7-oxo-2-phenylmethoxycarbonyl-4-oxa-1-azabicyclo[3.2.0]heptan-3-ylidene]pent-4-enoic acid.

Molecular Properties

Compound Name(2Z)-2-[(5R)-7-oxo-2-phenylmethoxycarbonyl-4-oxa-1-azabicyclo[3.2.0]heptan-3-ylidene]pent-4-enoic acid
PubChem CID118987477
Molecular FormulaC18H17NO6
Molecular Weight343.34 g/mol
Exact Mass343.11
IUPAC Name(2Z)-2-[(5R)-7-oxo-2-phenylmethoxycarbonyl-4-oxa-1-azabicyclo[3.2.0]heptan-3-ylidene]pent-4-enoic acid
SMILESC=CC/C(C(=O)O)=C1/O[C@@H]2CC(=O)N2C1C(=O)OCc1ccccc1
InChIInChI=1S/C18H17NO6/c1-2-6-12(17(21)22)16-15(19-13(20)9-14(19)25-16)18(23)24-10-11-7-4-3-5-8-11/h2-5,7-8,14-15H,1,6,9-10H2,(H,21,22)/b16-12-/t14-,15?/m1/s1
InChIKeyRBWUPNXZJVLGSA-OPGGXJNDSA-N
XLogP1.60
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(5R)-7-oxo-2-phenylmethoxycarbonyl-4-oxa-1-azabicyclo[3.2.0]heptan-3-ylidene]pent-4-enoic acid?
The IUPAC name of (2Z)-2-[(5R)-7-oxo-2-phenylmethoxycarbonyl-4-oxa-1-azabicyclo[3.2.0]heptan-3-ylidene]pent-4-enoic acid (CID 118987477) is (2Z)-2-[(5R)-7-oxo-2-phenylmethoxycarbonyl-4-oxa-1-azabicyclo[3.2.0]heptan-3-ylidene]pent-4-enoic acid.
What is the SMILES notation for (2Z)-2-[(5R)-7-oxo-2-phenylmethoxycarbonyl-4-oxa-1-azabicyclo[3.2.0]heptan-3-ylidene]pent-4-enoic acid?
The canonical SMILES for (2Z)-2-[(5R)-7-oxo-2-phenylmethoxycarbonyl-4-oxa-1-azabicyclo[3.2.0]heptan-3-ylidene]pent-4-enoic acid is C=CC/C(C(=O)O)=C1/O[C@@H]2CC(=O)N2C1C(=O)OCc1ccccc1.
What is the InChIKey of (2Z)-2-[(5R)-7-oxo-2-phenylmethoxycarbonyl-4-oxa-1-azabicyclo[3.2.0]heptan-3-ylidene]pent-4-enoic acid?
The InChIKey is RBWUPNXZJVLGSA-OPGGXJNDSA-N. The full InChI is InChI=1S/C18H17NO6/c1-2-6-12(17(21)22)16-15(19-13(20)9-14(19)25-16)18(23)24-10-11-7-4-3-5-8-11/h2-5,7-8,14-15H,1,6,9-10H2,(H,21,22)/b16-12-/t14-,15?/m1/s1.
What are the key properties of (2Z)-2-[(5R)-7-oxo-2-phenylmethoxycarbonyl-4-oxa-1-azabicyclo[3.2.0]heptan-3-ylidene]pent-4-enoic acid?
(2Z)-2-[(5R)-7-oxo-2-phenylmethoxycarbonyl-4-oxa-1-azabicyclo[3.2.0]heptan-3-ylidene]pent-4-enoic acid has a molecular weight of 343.34 g/mol, XLogP of 1.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(5R)-7-oxo-2-phenylmethoxycarbonyl-4-oxa-1-azabicyclo[3.2.0]heptan-3-ylidene]pent-4-enoic acid is sourced from PubChem (CID 118987477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).