(6R,7S)-7-amino-8-oxo-3-[(2-oxopyrrolidin-3-ylidene)-piperidin-4-ylmethyl]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C18H24N4O4 — CID 67674963

IUPAC(6R,7S)-7-amino-8-oxo-3-[(2-oxopyrrolidin-3-ylidene)-piperidin-4-ylmethyl]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESN[C@@H]1C(=O)N2C(C(=O)O)=C(C(=C3CCNC3=O)C3CCNCC3)CC[C@H]12
InChIInChI=1S/C18H24N4O4/c19-14-12-2-1-10(15(18(25)26)22(12)17(14)24)13(9-3-6-20-7-4-9)11-5-8-21-16(11)23/h9,12,14,20H,1-8,19H2,(H,21,23)(H,25,26)/t12-,14+/m1/s1
InChIKeyHDWYSPVQAPPKIQ-OCCSQVGLSA-N
MW360.41 g/mol
LogP-0.53
Rot. Bonds3

About (6R,7S)-7-amino-8-oxo-3-[(2-oxopyrrolidin-3-ylidene)-piperidin-4-ylmethyl]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7S)-7-amino-8-oxo-3-[(2-oxopyrrolidin-3-ylidene)-piperidin-4-ylmethyl]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 67674963) has the molecular formula C18H24N4O4 and a molecular weight of 360.41 g/mol. Its IUPAC name is (6R,7S)-7-amino-8-oxo-3-[(2-oxopyrrolidin-3-ylidene)-piperidin-4-ylmethyl]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6R,7S)-7-amino-8-oxo-3-[(2-oxopyrrolidin-3-ylidene)-piperidin-4-ylmethyl]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID67674963
Molecular FormulaC18H24N4O4
Molecular Weight360.41 g/mol
Exact Mass360.18
IUPAC Name(6R,7S)-7-amino-8-oxo-3-[(2-oxopyrrolidin-3-ylidene)-piperidin-4-ylmethyl]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESN[C@@H]1C(=O)N2C(C(=O)O)=C(C(=C3CCNC3=O)C3CCNCC3)CC[C@H]12
InChIInChI=1S/C18H24N4O4/c19-14-12-2-1-10(15(18(25)26)22(12)17(14)24)13(9-3-6-20-7-4-9)11-5-8-21-16(11)23/h9,12,14,20H,1-8,19H2,(H,21,23)(H,25,26)/t12-,14+/m1/s1
InChIKeyHDWYSPVQAPPKIQ-OCCSQVGLSA-N
XLogP-0.53
TPSA124.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 5-0.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6R,7S)-7-amino-8-oxo-3-[(2-oxopyrrolidin-3-ylidene)-piperidin-4-ylmethyl]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6R,7S)-7-amino-8-oxo-3-[(2-oxopyrrolidin-3-ylidene)-piperidin-4-ylmethyl]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 67674963) is (6R,7S)-7-amino-8-oxo-3-[(2-oxopyrrolidin-3-ylidene)-piperidin-4-ylmethyl]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6R,7S)-7-amino-8-oxo-3-[(2-oxopyrrolidin-3-ylidene)-piperidin-4-ylmethyl]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6R,7S)-7-amino-8-oxo-3-[(2-oxopyrrolidin-3-ylidene)-piperidin-4-ylmethyl]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is N[C@@H]1C(=O)N2C(C(=O)O)=C(C(=C3CCNC3=O)C3CCNCC3)CC[C@H]12.
What is the InChIKey of (6R,7S)-7-amino-8-oxo-3-[(2-oxopyrrolidin-3-ylidene)-piperidin-4-ylmethyl]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is HDWYSPVQAPPKIQ-OCCSQVGLSA-N. The full InChI is InChI=1S/C18H24N4O4/c19-14-12-2-1-10(15(18(25)26)22(12)17(14)24)13(9-3-6-20-7-4-9)11-5-8-21-16(11)23/h9,12,14,20H,1-8,19H2,(H,21,23)(H,25,26)/t12-,14+/m1/s1.
What are the key properties of (6R,7S)-7-amino-8-oxo-3-[(2-oxopyrrolidin-3-ylidene)-piperidin-4-ylmethyl]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6R,7S)-7-amino-8-oxo-3-[(2-oxopyrrolidin-3-ylidene)-piperidin-4-ylmethyl]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 360.41 g/mol, XLogP of -0.53, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7S)-7-amino-8-oxo-3-[(2-oxopyrrolidin-3-ylidene)-piperidin-4-ylmethyl]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 67674963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).