2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid

C13H18N2O5 — CID 107854792

IUPAC2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid
SMILESO=C(O)c1cc2c(nc1NC(CO)(CO)CO)CCC2
InChIInChI=1S/C13H18N2O5/c16-5-13(6-17,7-18)15-11-9(12(19)20)4-8-2-1-3-10(8)14-11/h4,16-18H,1-3,5-7H2,(H,14,15)(H,19,20)
InChIKeyCOIFTMTUQYOVQE-UHFFFAOYSA-N
MW282.30 g/mol
LogP-0.60
Rot. Bonds6

About 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid

2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid (PubChem CID 107854792) has the molecular formula C13H18N2O5 and a molecular weight of 282.30 g/mol. Its IUPAC name is 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid
PubChem CID107854792
Molecular FormulaC13H18N2O5
Molecular Weight282.30 g/mol
Exact Mass282.12
IUPAC Name2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid
SMILESO=C(O)c1cc2c(nc1NC(CO)(CO)CO)CCC2
InChIInChI=1S/C13H18N2O5/c16-5-13(6-17,7-18)15-11-9(12(19)20)4-8-2-1-3-10(8)14-11/h4,16-18H,1-3,5-7H2,(H,14,15)(H,19,20)
InChIKeyCOIFTMTUQYOVQE-UHFFFAOYSA-N
XLogP-0.60
TPSA122.91 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 5-0.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid?
The IUPAC name of 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid (CID 107854792) is 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid is O=C(O)c1cc2c(nc1NC(CO)(CO)CO)CCC2.
What is the InChIKey of 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid?
The InChIKey is COIFTMTUQYOVQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5/c16-5-13(6-17,7-18)15-11-9(12(19)20)4-8-2-1-3-10(8)14-11/h4,16-18H,1-3,5-7H2,(H,14,15)(H,19,20).
What are the key properties of 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid?
2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid has a molecular weight of 282.30 g/mol, XLogP of -0.60, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid is sourced from PubChem (CID 107854792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).