6-[(3S,4R)-3-propan-2-yl-4-[(2-propoxyacetyl)amino]pyrrolidin-1-yl]pyridine-2-carboxylic acid

C18H27N3O4 — CID 72847922

IUPAC6-[(3S,4R)-3-propan-2-yl-4-[(2-propoxyacetyl)amino]pyrrolidin-1-yl]pyridine-2-carboxylic acid
SMILESCCCOCC(=O)N[C@H]1CN(c2cccc(C(=O)O)n2)C[C@@H]1C(C)C
InChIInChI=1S/C18H27N3O4/c1-4-8-25-11-17(22)20-15-10-21(9-13(15)12(2)3)16-7-5-6-14(19-16)18(23)24/h5-7,12-13,15H,4,8-11H2,1-3H3,(H,20,22)(H,23,24)/t13-,15+/m1/s1
InChIKeyCRFSSIJNLNWMOT-HIFRSBDPSA-N
MW349.43 g/mol
LogP1.78
Rot. Bonds8

About 6-[(3S,4R)-3-propan-2-yl-4-[(2-propoxyacetyl)amino]pyrrolidin-1-yl]pyridine-2-carboxylic acid

6-[(3S,4R)-3-propan-2-yl-4-[(2-propoxyacetyl)amino]pyrrolidin-1-yl]pyridine-2-carboxylic acid (PubChem CID 72847922) has the molecular formula C18H27N3O4 and a molecular weight of 349.43 g/mol. Its IUPAC name is 6-[(3S,4R)-3-propan-2-yl-4-[(2-propoxyacetyl)amino]pyrrolidin-1-yl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[(3S,4R)-3-propan-2-yl-4-[(2-propoxyacetyl)amino]pyrrolidin-1-yl]pyridine-2-carboxylic acid
PubChem CID72847922
Molecular FormulaC18H27N3O4
Molecular Weight349.43 g/mol
Exact Mass349.20
IUPAC Name6-[(3S,4R)-3-propan-2-yl-4-[(2-propoxyacetyl)amino]pyrrolidin-1-yl]pyridine-2-carboxylic acid
SMILESCCCOCC(=O)N[C@H]1CN(c2cccc(C(=O)O)n2)C[C@@H]1C(C)C
InChIInChI=1S/C18H27N3O4/c1-4-8-25-11-17(22)20-15-10-21(9-13(15)12(2)3)16-7-5-6-14(19-16)18(23)24/h5-7,12-13,15H,4,8-11H2,1-3H3,(H,20,22)(H,23,24)/t13-,15+/m1/s1
InChIKeyCRFSSIJNLNWMOT-HIFRSBDPSA-N
XLogP1.78
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(3S,4R)-3-propan-2-yl-4-[(2-propoxyacetyl)amino]pyrrolidin-1-yl]pyridine-2-carboxylic acid?
The IUPAC name of 6-[(3S,4R)-3-propan-2-yl-4-[(2-propoxyacetyl)amino]pyrrolidin-1-yl]pyridine-2-carboxylic acid (CID 72847922) is 6-[(3S,4R)-3-propan-2-yl-4-[(2-propoxyacetyl)amino]pyrrolidin-1-yl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[(3S,4R)-3-propan-2-yl-4-[(2-propoxyacetyl)amino]pyrrolidin-1-yl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[(3S,4R)-3-propan-2-yl-4-[(2-propoxyacetyl)amino]pyrrolidin-1-yl]pyridine-2-carboxylic acid is CCCOCC(=O)N[C@H]1CN(c2cccc(C(=O)O)n2)C[C@@H]1C(C)C.
What is the InChIKey of 6-[(3S,4R)-3-propan-2-yl-4-[(2-propoxyacetyl)amino]pyrrolidin-1-yl]pyridine-2-carboxylic acid?
The InChIKey is CRFSSIJNLNWMOT-HIFRSBDPSA-N. The full InChI is InChI=1S/C18H27N3O4/c1-4-8-25-11-17(22)20-15-10-21(9-13(15)12(2)3)16-7-5-6-14(19-16)18(23)24/h5-7,12-13,15H,4,8-11H2,1-3H3,(H,20,22)(H,23,24)/t13-,15+/m1/s1.
What are the key properties of 6-[(3S,4R)-3-propan-2-yl-4-[(2-propoxyacetyl)amino]pyrrolidin-1-yl]pyridine-2-carboxylic acid?
6-[(3S,4R)-3-propan-2-yl-4-[(2-propoxyacetyl)amino]pyrrolidin-1-yl]pyridine-2-carboxylic acid has a molecular weight of 349.43 g/mol, XLogP of 1.78, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3S,4R)-3-propan-2-yl-4-[(2-propoxyacetyl)amino]pyrrolidin-1-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 72847922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).