(3aS,5S,6aS)-5-amino-3a,4,6,6a-tetrahydrocyclopenta[d][1,2]oxazole-3,5-dicarboxylic acid

C8H10N2O5 — CID 10976811

IUPAC(3aS,5S,6aS)-5-amino-3a,4,6,6a-tetrahydrocyclopenta[d][1,2]oxazole-3,5-dicarboxylic acid
SMILESN[C@]1(C(=O)O)C[C@@H]2ON=C(C(=O)O)[C@@H]2C1
InChIInChI=1S/C8H10N2O5/c9-8(7(13)14)1-3-4(2-8)15-10-5(3)6(11)12/h3-4H,1-2,9H2,(H,11,12)(H,13,14)/t3-,4+,8+/m1/s1
InChIKeyNTVFQKSMRLANLZ-ZPLJKJSBSA-N
MW214.18 g/mol
LogP-0.98
Rot. Bonds2

About (3aS,5S,6aS)-5-amino-3a,4,6,6a-tetrahydrocyclopenta[d][1,2]oxazole-3,5-dicarboxylic acid

(3aS,5S,6aS)-5-amino-3a,4,6,6a-tetrahydrocyclopenta[d][1,2]oxazole-3,5-dicarboxylic acid (PubChem CID 10976811) has the molecular formula C8H10N2O5 and a molecular weight of 214.18 g/mol. Its IUPAC name is (3aS,5S,6aS)-5-amino-3a,4,6,6a-tetrahydrocyclopenta[d][1,2]oxazole-3,5-dicarboxylic acid.

Molecular Properties

Compound Name(3aS,5S,6aS)-5-amino-3a,4,6,6a-tetrahydrocyclopenta[d][1,2]oxazole-3,5-dicarboxylic acid
PubChem CID10976811
Molecular FormulaC8H10N2O5
Molecular Weight214.18 g/mol
Exact Mass214.06
IUPAC Name(3aS,5S,6aS)-5-amino-3a,4,6,6a-tetrahydrocyclopenta[d][1,2]oxazole-3,5-dicarboxylic acid
SMILESN[C@]1(C(=O)O)C[C@@H]2ON=C(C(=O)O)[C@@H]2C1
InChIInChI=1S/C8H10N2O5/c9-8(7(13)14)1-3-4(2-8)15-10-5(3)6(11)12/h3-4H,1-2,9H2,(H,11,12)(H,13,14)/t3-,4+,8+/m1/s1
InChIKeyNTVFQKSMRLANLZ-ZPLJKJSBSA-N
XLogP-0.98
TPSA122.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.18
LogP ≤ 5-0.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3aS,5S,6aS)-5-amino-3a,4,6,6a-tetrahydrocyclopenta[d][1,2]oxazole-3,5-dicarboxylic acid?
The IUPAC name of (3aS,5S,6aS)-5-amino-3a,4,6,6a-tetrahydrocyclopenta[d][1,2]oxazole-3,5-dicarboxylic acid (CID 10976811) is (3aS,5S,6aS)-5-amino-3a,4,6,6a-tetrahydrocyclopenta[d][1,2]oxazole-3,5-dicarboxylic acid.
What is the SMILES notation for (3aS,5S,6aS)-5-amino-3a,4,6,6a-tetrahydrocyclopenta[d][1,2]oxazole-3,5-dicarboxylic acid?
The canonical SMILES for (3aS,5S,6aS)-5-amino-3a,4,6,6a-tetrahydrocyclopenta[d][1,2]oxazole-3,5-dicarboxylic acid is N[C@]1(C(=O)O)C[C@@H]2ON=C(C(=O)O)[C@@H]2C1.
What is the InChIKey of (3aS,5S,6aS)-5-amino-3a,4,6,6a-tetrahydrocyclopenta[d][1,2]oxazole-3,5-dicarboxylic acid?
The InChIKey is NTVFQKSMRLANLZ-ZPLJKJSBSA-N. The full InChI is InChI=1S/C8H10N2O5/c9-8(7(13)14)1-3-4(2-8)15-10-5(3)6(11)12/h3-4H,1-2,9H2,(H,11,12)(H,13,14)/t3-,4+,8+/m1/s1.
What are the key properties of (3aS,5S,6aS)-5-amino-3a,4,6,6a-tetrahydrocyclopenta[d][1,2]oxazole-3,5-dicarboxylic acid?
(3aS,5S,6aS)-5-amino-3a,4,6,6a-tetrahydrocyclopenta[d][1,2]oxazole-3,5-dicarboxylic acid has a molecular weight of 214.18 g/mol, XLogP of -0.98, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5S,6aS)-5-amino-3a,4,6,6a-tetrahydrocyclopenta[d][1,2]oxazole-3,5-dicarboxylic acid is sourced from PubChem (CID 10976811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).