2-[(1R,8S)-5-oxo-1,2,3,6,7,8-hexahydropyrrolizin-1-yl]acetic acid

C9H13NO3 — CID 139056387

IUPAC2-[(1R,8S)-5-oxo-1,2,3,6,7,8-hexahydropyrrolizin-1-yl]acetic acid
SMILESO=C(O)C[C@H]1CCN2C(=O)CC[C@@H]12
InChIInChI=1S/C9H13NO3/c11-8-2-1-7-6(5-9(12)13)3-4-10(7)8/h6-7H,1-5H2,(H,12,13)/t6-,7+/m1/s1
InChIKeyFLAJXNHUWBAGMD-RQJHMYQMSA-N
MW183.21 g/mol
LogP0.47
Rot. Bonds2

About 2-[(1R,8S)-5-oxo-1,2,3,6,7,8-hexahydropyrrolizin-1-yl]acetic acid

2-[(1R,8S)-5-oxo-1,2,3,6,7,8-hexahydropyrrolizin-1-yl]acetic acid (PubChem CID 139056387) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is 2-[(1R,8S)-5-oxo-1,2,3,6,7,8-hexahydropyrrolizin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(1R,8S)-5-oxo-1,2,3,6,7,8-hexahydropyrrolizin-1-yl]acetic acid
PubChem CID139056387
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Name2-[(1R,8S)-5-oxo-1,2,3,6,7,8-hexahydropyrrolizin-1-yl]acetic acid
SMILESO=C(O)C[C@H]1CCN2C(=O)CC[C@@H]12
InChIInChI=1S/C9H13NO3/c11-8-2-1-7-6(5-9(12)13)3-4-10(7)8/h6-7H,1-5H2,(H,12,13)/t6-,7+/m1/s1
InChIKeyFLAJXNHUWBAGMD-RQJHMYQMSA-N
XLogP0.47
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,8S)-5-oxo-1,2,3,6,7,8-hexahydropyrrolizin-1-yl]acetic acid?
The IUPAC name of 2-[(1R,8S)-5-oxo-1,2,3,6,7,8-hexahydropyrrolizin-1-yl]acetic acid (CID 139056387) is 2-[(1R,8S)-5-oxo-1,2,3,6,7,8-hexahydropyrrolizin-1-yl]acetic acid.
What is the SMILES notation for 2-[(1R,8S)-5-oxo-1,2,3,6,7,8-hexahydropyrrolizin-1-yl]acetic acid?
The canonical SMILES for 2-[(1R,8S)-5-oxo-1,2,3,6,7,8-hexahydropyrrolizin-1-yl]acetic acid is O=C(O)C[C@H]1CCN2C(=O)CC[C@@H]12.
What is the InChIKey of 2-[(1R,8S)-5-oxo-1,2,3,6,7,8-hexahydropyrrolizin-1-yl]acetic acid?
The InChIKey is FLAJXNHUWBAGMD-RQJHMYQMSA-N. The full InChI is InChI=1S/C9H13NO3/c11-8-2-1-7-6(5-9(12)13)3-4-10(7)8/h6-7H,1-5H2,(H,12,13)/t6-,7+/m1/s1.
What are the key properties of 2-[(1R,8S)-5-oxo-1,2,3,6,7,8-hexahydropyrrolizin-1-yl]acetic acid?
2-[(1R,8S)-5-oxo-1,2,3,6,7,8-hexahydropyrrolizin-1-yl]acetic acid has a molecular weight of 183.21 g/mol, XLogP of 0.47, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,8S)-5-oxo-1,2,3,6,7,8-hexahydropyrrolizin-1-yl]acetic acid is sourced from PubChem (CID 139056387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).