(2R,3Z,5R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;2-methylpropan-2-amine

C12H20N2O5 — CID 6455252

IUPAC(2R,3Z,5R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;2-methylpropan-2-amine
SMILESCC(C)(C)N.O=C(O)[C@H]1/C(=C/CO)O[C@@H]2CC(=O)N21
InChIInChI=1S/C8H9NO5.C4H11N/c10-2-1-4-7(8(12)13)9-5(11)3-6(9)14-4;1-4(2,3)5/h1,6-7,10H,2-3H2,(H,12,13);5H2,1-3H3/b4-1-;/t6-,7-;/m1./s1
InChIKeyODDOAHLLFSACIM-JSYANWSFSA-N
MW272.30 g/mol
LogP-0.35
Rot. Bonds2

About (2R,3Z,5R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;2-methylpropan-2-amine

(2R,3Z,5R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;2-methylpropan-2-amine (PubChem CID 6455252) has the molecular formula C12H20N2O5 and a molecular weight of 272.30 g/mol. Its IUPAC name is (2R,3Z,5R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;2-methylpropan-2-amine.

Molecular Properties

Compound Name(2R,3Z,5R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;2-methylpropan-2-amine
PubChem CID6455252
Molecular FormulaC12H20N2O5
Molecular Weight272.30 g/mol
Exact Mass272.14
IUPAC Name(2R,3Z,5R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;2-methylpropan-2-amine
SMILESCC(C)(C)N.O=C(O)[C@H]1/C(=C/CO)O[C@@H]2CC(=O)N21
InChIInChI=1S/C8H9NO5.C4H11N/c10-2-1-4-7(8(12)13)9-5(11)3-6(9)14-4;1-4(2,3)5/h1,6-7,10H,2-3H2,(H,12,13);5H2,1-3H3/b4-1-;/t6-,7-;/m1./s1
InChIKeyODDOAHLLFSACIM-JSYANWSFSA-N
XLogP-0.35
TPSA113.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 5-0.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,3Z,5R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;2-methylpropan-2-amine?
The IUPAC name of (2R,3Z,5R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;2-methylpropan-2-amine (CID 6455252) is (2R,3Z,5R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;2-methylpropan-2-amine.
What is the SMILES notation for (2R,3Z,5R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;2-methylpropan-2-amine?
The canonical SMILES for (2R,3Z,5R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;2-methylpropan-2-amine is CC(C)(C)N.O=C(O)[C@H]1/C(=C/CO)O[C@@H]2CC(=O)N21.
What is the InChIKey of (2R,3Z,5R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;2-methylpropan-2-amine?
The InChIKey is ODDOAHLLFSACIM-JSYANWSFSA-N. The full InChI is InChI=1S/C8H9NO5.C4H11N/c10-2-1-4-7(8(12)13)9-5(11)3-6(9)14-4;1-4(2,3)5/h1,6-7,10H,2-3H2,(H,12,13);5H2,1-3H3/b4-1-;/t6-,7-;/m1./s1.
What are the key properties of (2R,3Z,5R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;2-methylpropan-2-amine?
(2R,3Z,5R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;2-methylpropan-2-amine has a molecular weight of 272.30 g/mol, XLogP of -0.35, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3Z,5R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;2-methylpropan-2-amine is sourced from PubChem (CID 6455252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).