(6S,7S)-3-chloro-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C15H20ClN3O6 — CID 22820530

IUPAC(6S,7S)-3-chloro-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC(C)(C)OC(=O)NCC(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CC[C@@H]12
InChIInChI=1S/C15H20ClN3O6/c1-15(2,3)25-14(24)17-6-9(20)18-10-8-5-4-7(16)11(13(22)23)19(8)12(10)21/h8,10H,4-6H2,1-3H3,(H,17,24)(H,18,20)(H,22,23)/t8-,10-/m0/s1
InChIKeyLKRHGLLARHAEFX-WPRPVWTQSA-N
MW373.79 g/mol
LogP0.54
Rot. Bonds4

About (6S,7S)-3-chloro-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S,7S)-3-chloro-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 22820530) has the molecular formula C15H20ClN3O6 and a molecular weight of 373.79 g/mol. Its IUPAC name is (6S,7S)-3-chloro-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6S,7S)-3-chloro-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID22820530
Molecular FormulaC15H20ClN3O6
Molecular Weight373.79 g/mol
Exact Mass373.10
IUPAC Name(6S,7S)-3-chloro-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC(C)(C)OC(=O)NCC(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CC[C@@H]12
InChIInChI=1S/C15H20ClN3O6/c1-15(2,3)25-14(24)17-6-9(20)18-10-8-5-4-7(16)11(13(22)23)19(8)12(10)21/h8,10H,4-6H2,1-3H3,(H,17,24)(H,18,20)(H,22,23)/t8-,10-/m0/s1
InChIKeyLKRHGLLARHAEFX-WPRPVWTQSA-N
XLogP0.54
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.79
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (6S,7S)-3-chloro-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S,7S)-3-chloro-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6S,7S)-3-chloro-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 22820530) is (6S,7S)-3-chloro-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6S,7S)-3-chloro-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6S,7S)-3-chloro-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(C)(C)OC(=O)NCC(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CC[C@@H]12.
What is the InChIKey of (6S,7S)-3-chloro-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is LKRHGLLARHAEFX-WPRPVWTQSA-N. The full InChI is InChI=1S/C15H20ClN3O6/c1-15(2,3)25-14(24)17-6-9(20)18-10-8-5-4-7(16)11(13(22)23)19(8)12(10)21/h8,10H,4-6H2,1-3H3,(H,17,24)(H,18,20)(H,22,23)/t8-,10-/m0/s1.
What are the key properties of (6S,7S)-3-chloro-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6S,7S)-3-chloro-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 373.79 g/mol, XLogP of 0.54, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7S)-3-chloro-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 22820530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).