(3aS)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,2]oxazole-5-carboxylic acid

C6H10N2O3 — CID 175495601

IUPAC(3aS)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,2]oxazole-5-carboxylic acid
SMILESO=C(O)N1CC2ONC[C@@H]2C1
InChIInChI=1S/C6H10N2O3/c9-6(10)8-2-4-1-7-11-5(4)3-8/h4-5,7H,1-3H2,(H,9,10)/t4-,5?/m1/s1
InChIKeyCSURJIAPBRULCN-CNZKWPKMSA-N
MW158.16 g/mol
LogP-0.50
Rot. Bonds

About (3aS)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,2]oxazole-5-carboxylic acid

(3aS)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,2]oxazole-5-carboxylic acid (PubChem CID 175495601) has the molecular formula C6H10N2O3 and a molecular weight of 158.16 g/mol. Its IUPAC name is (3aS)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,2]oxazole-5-carboxylic acid.

Molecular Properties

Compound Name(3aS)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,2]oxazole-5-carboxylic acid
PubChem CID175495601
Molecular FormulaC6H10N2O3
Molecular Weight158.16 g/mol
Exact Mass158.07
IUPAC Name(3aS)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,2]oxazole-5-carboxylic acid
SMILESO=C(O)N1CC2ONC[C@@H]2C1
InChIInChI=1S/C6H10N2O3/c9-6(10)8-2-4-1-7-11-5(4)3-8/h4-5,7H,1-3H2,(H,9,10)/t4-,5?/m1/s1
InChIKeyCSURJIAPBRULCN-CNZKWPKMSA-N
XLogP-0.50
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.16
LogP ≤ 5-0.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1S,5R)-3-azabicyclo[3.1.0]hexane-3-carboxylic acid
CID 170429882
2-hydroxy-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-5-carboxylic acid
CID 135347050
(3S)-3,5-dimethylpiperazine-1-carboxylic acid
CID 175425054
(2S,6S)-2,6-dimethylmorpholine-4-carboxylic acid
CID 137442866
2,6-dimethylmorpholine-4-carboxylic acid
CID 22047773
3,3a,4,5,6,7,8,8a-octahydro-1H-cyclohepta[c]pyrrole-2-carboxylic acid
CID 140973095
2-(aminomethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-5-carboxylic acid
CID 135346479
3-[(3S)-piperidin-3-yl]azetidine-1-carboxylic acid
CID 134211094
(3aR,6aS)-spiro[1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5,2'-oxirane]-2-carboxylic acid
CID 118292011
(3aR)-5-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid
CID 134587542
3,7,9-triazabicyclo[3.3.1]nonane-3-carboxylic acid
CID 154388171
8-azabicyclo[4.3.1]decane-8,10-dicarboxylic acid
CID 57429701

Frequently Asked Questions

What is the IUPAC name of (3aS)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,2]oxazole-5-carboxylic acid?
The IUPAC name of (3aS)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,2]oxazole-5-carboxylic acid (CID 175495601) is (3aS)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,2]oxazole-5-carboxylic acid.
What is the SMILES notation for (3aS)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,2]oxazole-5-carboxylic acid?
The canonical SMILES for (3aS)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,2]oxazole-5-carboxylic acid is O=C(O)N1CC2ONC[C@@H]2C1.
What is the InChIKey of (3aS)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,2]oxazole-5-carboxylic acid?
The InChIKey is CSURJIAPBRULCN-CNZKWPKMSA-N. The full InChI is InChI=1S/C6H10N2O3/c9-6(10)8-2-4-1-7-11-5(4)3-8/h4-5,7H,1-3H2,(H,9,10)/t4-,5?/m1/s1.
What are the key properties of (3aS)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,2]oxazole-5-carboxylic acid?
(3aS)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,2]oxazole-5-carboxylic acid has a molecular weight of 158.16 g/mol, XLogP of -0.50, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,2]oxazole-5-carboxylic acid is sourced from PubChem (CID 175495601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).