6-[(3S,4R)-3-cyclopropyl-4-(oxane-4-carbonylamino)pyrrolidin-1-yl]pyridine-2-carboxylic acid

C19H25N3O4 — CID 86282891

IUPAC6-[(3S,4R)-3-cyclopropyl-4-(oxane-4-carbonylamino)pyrrolidin-1-yl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(N2C[C@H](NC(=O)C3CCOCC3)[C@@H](C3CC3)C2)n1
InChIInChI=1S/C19H25N3O4/c23-18(13-6-8-26-9-7-13)21-16-11-22(10-14(16)12-4-5-12)17-3-1-2-15(20-17)19(24)25/h1-3,12-14,16H,4-11H2,(H,21,23)(H,24,25)/t14-,16+/m1/s1
InChIKeyFOQBBOUBDPXELB-ZBFHGGJFSA-N
MW359.43 g/mol
LogP1.54
Rot. Bonds5

About 6-[(3S,4R)-3-cyclopropyl-4-(oxane-4-carbonylamino)pyrrolidin-1-yl]pyridine-2-carboxylic acid

6-[(3S,4R)-3-cyclopropyl-4-(oxane-4-carbonylamino)pyrrolidin-1-yl]pyridine-2-carboxylic acid (PubChem CID 86282891) has the molecular formula C19H25N3O4 and a molecular weight of 359.43 g/mol. Its IUPAC name is 6-[(3S,4R)-3-cyclopropyl-4-(oxane-4-carbonylamino)pyrrolidin-1-yl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[(3S,4R)-3-cyclopropyl-4-(oxane-4-carbonylamino)pyrrolidin-1-yl]pyridine-2-carboxylic acid
PubChem CID86282891
Molecular FormulaC19H25N3O4
Molecular Weight359.43 g/mol
Exact Mass359.18
IUPAC Name6-[(3S,4R)-3-cyclopropyl-4-(oxane-4-carbonylamino)pyrrolidin-1-yl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(N2C[C@H](NC(=O)C3CCOCC3)[C@@H](C3CC3)C2)n1
InChIInChI=1S/C19H25N3O4/c23-18(13-6-8-26-9-7-13)21-16-11-22(10-14(16)12-4-5-12)17-3-1-2-15(20-17)19(24)25/h1-3,12-14,16H,4-11H2,(H,21,23)(H,24,25)/t14-,16+/m1/s1
InChIKeyFOQBBOUBDPXELB-ZBFHGGJFSA-N
XLogP1.54
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[(3S,4R)-3-cyclopropyl-4-(oxane-4-carbonylamino)pyrrolidin-1-yl]pyridine-2-carboxylic acid?
The IUPAC name of 6-[(3S,4R)-3-cyclopropyl-4-(oxane-4-carbonylamino)pyrrolidin-1-yl]pyridine-2-carboxylic acid (CID 86282891) is 6-[(3S,4R)-3-cyclopropyl-4-(oxane-4-carbonylamino)pyrrolidin-1-yl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[(3S,4R)-3-cyclopropyl-4-(oxane-4-carbonylamino)pyrrolidin-1-yl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[(3S,4R)-3-cyclopropyl-4-(oxane-4-carbonylamino)pyrrolidin-1-yl]pyridine-2-carboxylic acid is O=C(O)c1cccc(N2C[C@H](NC(=O)C3CCOCC3)[C@@H](C3CC3)C2)n1.
What is the InChIKey of 6-[(3S,4R)-3-cyclopropyl-4-(oxane-4-carbonylamino)pyrrolidin-1-yl]pyridine-2-carboxylic acid?
The InChIKey is FOQBBOUBDPXELB-ZBFHGGJFSA-N. The full InChI is InChI=1S/C19H25N3O4/c23-18(13-6-8-26-9-7-13)21-16-11-22(10-14(16)12-4-5-12)17-3-1-2-15(20-17)19(24)25/h1-3,12-14,16H,4-11H2,(H,21,23)(H,24,25)/t14-,16+/m1/s1.
What are the key properties of 6-[(3S,4R)-3-cyclopropyl-4-(oxane-4-carbonylamino)pyrrolidin-1-yl]pyridine-2-carboxylic acid?
6-[(3S,4R)-3-cyclopropyl-4-(oxane-4-carbonylamino)pyrrolidin-1-yl]pyridine-2-carboxylic acid has a molecular weight of 359.43 g/mol, XLogP of 1.54, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3S,4R)-3-cyclopropyl-4-(oxane-4-carbonylamino)pyrrolidin-1-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 86282891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).