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

C12H17NO5 — CID 97106897

IUPAC(1R,2R,3R,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@@H]1[C@@H](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+/m1/s1
InChIKeyBDISLHPIKVZWDN-XGEHTFHBSA-N
MW255.27 g/mol
LogP0.92
Rot. Bonds2

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

(1R,2R,3R,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 97106897) has the molecular formula C12H17NO5 and a molecular weight of 255.27 g/mol. Its IUPAC name is (1R,2R,3R,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,3R,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID97106897
Molecular FormulaC12H17NO5
Molecular Weight255.27 g/mol
Exact Mass255.11
IUPAC Name(1R,2R,3R,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@@H]1[C@@H](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+/m1/s1
InChIKeyBDISLHPIKVZWDN-XGEHTFHBSA-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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Related Compounds

diexo-3-tert-Butoxycarbonylamino-7-oxa-bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 25631107
tert-butyl N-[(3S,3aR,6aR)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-yl]carbamate
CID 10847582
Ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 72829183
prop-2-enyl (1S,2S,3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 101354363
prop-2-enyl (1S,2S,3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 101354364
methyl (1S,2S,3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 101354368
methyl (1S,2S,3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 138980133
tert-butyl N-[(5S,8R)-7-oxo-6-oxabicyclo[3.2.1]oct-3-en-8-yl]carbamate
CID 162414154
tert-butyl N-[(2S,3R,4R)-2-ethenyl-5-oxo-4-prop-2-enyloxolan-3-yl]carbamate
CID 162414298
3-(Heptan-2-ylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 3439579
ethyl (1R,2S,3S,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11391936
3-[(Tert-butoxycarbonyl)amino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 17039348

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1R,2R,3R,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 97106897) is (1R,2R,3R,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1R,2R,3R,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1R,2R,3R,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is CC(C)(C)OC(=O)N[C@@H]1[C@@H](C(=O)O)[C@H]2C=C[C@@H]1O2.
What is the InChIKey of (1R,2R,3R,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is BDISLHPIKVZWDN-XGEHTFHBSA-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+/m1/s1.
What are the key properties of (1R,2R,3R,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1R,2R,3R,4S)-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 (1R,2R,3R,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 97106897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).