(3aR,6aS)-spiro[1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5,2'-oxirane]-2-carboxylic acid

C9H13NO3 — CID 118292011

IUPAC(3aR,6aS)-spiro[1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5,2'-oxirane]-2-carboxylic acid
SMILESO=C(O)N1C[C@@H]2CC3(CO3)C[C@@H]2C1
InChIInChI=1S/C9H13NO3/c11-8(12)10-3-6-1-9(5-13-9)2-7(6)4-10/h6-7H,1-5H2,(H,11,12)/t6-,7+,9?
InChIKeyUIVCTPXBUAEXOH-AVSFMBPQSA-N
MW183.21 g/mol
LogP0.78
Rot. Bonds

About (3aR,6aS)-spiro[1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5,2'-oxirane]-2-carboxylic acid

(3aR,6aS)-spiro[1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5,2'-oxirane]-2-carboxylic acid (PubChem CID 118292011) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is (3aR,6aS)-spiro[1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5,2'-oxirane]-2-carboxylic acid.

Molecular Properties

Compound Name(3aR,6aS)-spiro[1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5,2'-oxirane]-2-carboxylic acid
PubChem CID118292011
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Name(3aR,6aS)-spiro[1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5,2'-oxirane]-2-carboxylic acid
SMILESO=C(O)N1C[C@@H]2CC3(CO3)C[C@@H]2C1
InChIInChI=1S/C9H13NO3/c11-8(12)10-3-6-1-9(5-13-9)2-7(6)4-10/h6-7H,1-5H2,(H,11,12)/t6-,7+,9?
InChIKeyUIVCTPXBUAEXOH-AVSFMBPQSA-N
XLogP0.78
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(1S,5R)-3-azabicyclo[3.1.0]hexane-3-carboxylic acid
CID 170429882
(3aR,6aS)-5-(aminomethyl)-5-fluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylic acid
CID 67605956
2-hydroxy-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-5-carboxylic acid
CID 135347050
3,3a,4,5,6,7,8,8a-octahydro-1H-cyclohepta[c]pyrrole-2-carboxylic acid
CID 140973095
(3aR)-5-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid
CID 134587542
5-cyano-5-cyclopentyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylic acid
CID 123822048
5-hydroxy-5-(1,3-thiazol-2-yl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylic acid
CID 71262303
(3aS)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,2]oxazole-5-carboxylic acid
CID 175495601
1-oxaspiro[2.3]hexan-5-ylcarbamic acid
CID 89462618
8-azabicyclo[4.3.1]decane-8,10-dicarboxylic acid
CID 57429701
8-formyl-3-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 118977842
8-(hydroxymethyl)-3-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 69144156

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-spiro[1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5,2'-oxirane]-2-carboxylic acid?
The IUPAC name of (3aR,6aS)-spiro[1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5,2'-oxirane]-2-carboxylic acid (CID 118292011) is (3aR,6aS)-spiro[1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5,2'-oxirane]-2-carboxylic acid.
What is the SMILES notation for (3aR,6aS)-spiro[1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5,2'-oxirane]-2-carboxylic acid?
The canonical SMILES for (3aR,6aS)-spiro[1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5,2'-oxirane]-2-carboxylic acid is O=C(O)N1C[C@@H]2CC3(CO3)C[C@@H]2C1.
What is the InChIKey of (3aR,6aS)-spiro[1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5,2'-oxirane]-2-carboxylic acid?
The InChIKey is UIVCTPXBUAEXOH-AVSFMBPQSA-N. The full InChI is InChI=1S/C9H13NO3/c11-8(12)10-3-6-1-9(5-13-9)2-7(6)4-10/h6-7H,1-5H2,(H,11,12)/t6-,7+,9?.
What are the key properties of (3aR,6aS)-spiro[1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5,2'-oxirane]-2-carboxylic acid?
(3aR,6aS)-spiro[1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5,2'-oxirane]-2-carboxylic acid has a molecular weight of 183.21 g/mol, XLogP of 0.78, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-spiro[1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5,2'-oxirane]-2-carboxylic acid is sourced from PubChem (CID 118292011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).