2-[5-(1,2,3,3a,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl)-2-chloro-3-pyridinyl]acetic acid

C14H15ClN2O2 — CID 90880690

IUPAC2-[5-(1,2,3,3a,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl)-2-chloro-3-pyridinyl]acetic acid
SMILESO=C(O)Cc1cc(C2=CC3CNCC3C2)cnc1Cl
InChIInChI=1S/C14H15ClN2O2/c15-14-9(4-13(18)19)3-12(7-17-14)8-1-10-5-16-6-11(10)2-8/h1,3,7,10-11,16H,2,4-6H2,(H,18,19)
InChIKeyXHMYXRPHCMERSP-UHFFFAOYSA-N
MW278.74 g/mol
LogP1.98
Rot. Bonds3

About 2-[5-(1,2,3,3a,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl)-2-chloro-3-pyridinyl]acetic acid

2-[5-(1,2,3,3a,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl)-2-chloro-3-pyridinyl]acetic acid (PubChem CID 90880690) has the molecular formula C14H15ClN2O2 and a molecular weight of 278.74 g/mol. Its IUPAC name is 2-[5-(1,2,3,3a,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl)-2-chloro-3-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[5-(1,2,3,3a,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl)-2-chloro-3-pyridinyl]acetic acid
PubChem CID90880690
Molecular FormulaC14H15ClN2O2
Molecular Weight278.74 g/mol
Exact Mass278.08
IUPAC Name2-[5-(1,2,3,3a,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl)-2-chloro-3-pyridinyl]acetic acid
SMILESO=C(O)Cc1cc(C2=CC3CNCC3C2)cnc1Cl
InChIInChI=1S/C14H15ClN2O2/c15-14-9(4-13(18)19)3-12(7-17-14)8-1-10-5-16-6-11(10)2-8/h1,3,7,10-11,16H,2,4-6H2,(H,18,19)
InChIKeyXHMYXRPHCMERSP-UHFFFAOYSA-N
XLogP1.98
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.74
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(1,2,3,3a,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl)-2-chloro-3-pyridinyl]acetic acid?
The IUPAC name of 2-[5-(1,2,3,3a,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl)-2-chloro-3-pyridinyl]acetic acid (CID 90880690) is 2-[5-(1,2,3,3a,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl)-2-chloro-3-pyridinyl]acetic acid.
What is the SMILES notation for 2-[5-(1,2,3,3a,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl)-2-chloro-3-pyridinyl]acetic acid?
The canonical SMILES for 2-[5-(1,2,3,3a,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl)-2-chloro-3-pyridinyl]acetic acid is O=C(O)Cc1cc(C2=CC3CNCC3C2)cnc1Cl.
What is the InChIKey of 2-[5-(1,2,3,3a,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl)-2-chloro-3-pyridinyl]acetic acid?
The InChIKey is XHMYXRPHCMERSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O2/c15-14-9(4-13(18)19)3-12(7-17-14)8-1-10-5-16-6-11(10)2-8/h1,3,7,10-11,16H,2,4-6H2,(H,18,19).
What are the key properties of 2-[5-(1,2,3,3a,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl)-2-chloro-3-pyridinyl]acetic acid?
2-[5-(1,2,3,3a,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl)-2-chloro-3-pyridinyl]acetic acid has a molecular weight of 278.74 g/mol, XLogP of 1.98, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(1,2,3,3a,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl)-2-chloro-3-pyridinyl]acetic acid is sourced from PubChem (CID 90880690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).