(1S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C12H17NO5 — CID 138111850

IUPAC(1S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCC(C)(C)OC(=O)NC1C(C(=O)O)[C@@H]2C=C[C@H]1O2
InChIInChI=1S/C12H17NO5/c1-12(2,3)18-11(16)13-9-7-5-4-6(17-7)8(9)10(14)15/h4-9H,1-3H3,(H,13,16)(H,14,15)/t6-,7+,8?,9?/m0/s1
InChIKeyBDISLHPIKVZWDN-MZUZGICHSA-N
MW255.27 g/mol
LogP0.92
Rot. Bonds2

About (1S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

(1S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 138111850) has the molecular formula C12H17NO5 and a molecular weight of 255.27 g/mol. Its IUPAC name is (1S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID138111850
Molecular FormulaC12H17NO5
Molecular Weight255.27 g/mol
Exact Mass255.11
IUPAC Name(1S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCC(C)(C)OC(=O)NC1C(C(=O)O)[C@@H]2C=C[C@H]1O2
InChIInChI=1S/C12H17NO5/c1-12(2,3)18-11(16)13-9-7-5-4-6(17-7)8(9)10(14)15/h4-9H,1-3H3,(H,13,16)(H,14,15)/t6-,7+,8?,9?/m0/s1
InChIKeyBDISLHPIKVZWDN-MZUZGICHSA-N
XLogP0.92
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 138111850) is (1S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is CC(C)(C)OC(=O)NC1C(C(=O)O)[C@@H]2C=C[C@H]1O2.
What is the InChIKey of (1S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is BDISLHPIKVZWDN-MZUZGICHSA-N. The full InChI is InChI=1S/C12H17NO5/c1-12(2,3)18-11(16)13-9-7-5-4-6(17-7)8(9)10(14)15/h4-9H,1-3H3,(H,13,16)(H,14,15)/t6-,7+,8?,9?/m0/s1.
What are the key properties of (1S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 255.27 g/mol, XLogP of 0.92, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 138111850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).