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

C19H25N3O4 — CID 133133387

IUPAC6-[(3R,4S)-3-cyclopropyl-4-(oxane-4-carbonylamino)pyrrolidin-1-yl]pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(N2C[C@@H](NC(=O)C3CCOCC3)[C@H](C3CC3)C2)nc1
InChIInChI=1S/C19H25N3O4/c23-18(13-5-7-26-8-6-13)21-16-11-22(10-15(16)12-1-2-12)17-4-3-14(9-20-17)19(24)25/h3-4,9,12-13,15-16H,1-2,5-8,10-11H2,(H,21,23)(H,24,25)/t15-,16+/m0/s1
InChIKeyKHYFWXBEATXPEL-JKSUJKDBSA-N
MW359.43 g/mol
LogP1.54
Rot. Bonds5

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

6-[(3R,4S)-3-cyclopropyl-4-(oxane-4-carbonylamino)pyrrolidin-1-yl]pyridine-3-carboxylic acid (PubChem CID 133133387) has the molecular formula C19H25N3O4 and a molecular weight of 359.43 g/mol. Its IUPAC name is 6-[(3R,4S)-3-cyclopropyl-4-(oxane-4-carbonylamino)pyrrolidin-1-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[(3R,4S)-3-cyclopropyl-4-(oxane-4-carbonylamino)pyrrolidin-1-yl]pyridine-3-carboxylic acid
PubChem CID133133387
Molecular FormulaC19H25N3O4
Molecular Weight359.43 g/mol
Exact Mass359.18
IUPAC Name6-[(3R,4S)-3-cyclopropyl-4-(oxane-4-carbonylamino)pyrrolidin-1-yl]pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(N2C[C@@H](NC(=O)C3CCOCC3)[C@H](C3CC3)C2)nc1
InChIInChI=1S/C19H25N3O4/c23-18(13-5-7-26-8-6-13)21-16-11-22(10-15(16)12-1-2-12)17-4-3-14(9-20-17)19(24)25/h3-4,9,12-13,15-16H,1-2,5-8,10-11H2,(H,21,23)(H,24,25)/t15-,16+/m0/s1
InChIKeyKHYFWXBEATXPEL-JKSUJKDBSA-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-[(3R,4S)-3-cyclopropyl-4-(oxane-4-carbonylamino)pyrrolidin-1-yl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[(3R,4S)-3-cyclopropyl-4-(oxane-4-carbonylamino)pyrrolidin-1-yl]pyridine-3-carboxylic acid (CID 133133387) is 6-[(3R,4S)-3-cyclopropyl-4-(oxane-4-carbonylamino)pyrrolidin-1-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[(3R,4S)-3-cyclopropyl-4-(oxane-4-carbonylamino)pyrrolidin-1-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[(3R,4S)-3-cyclopropyl-4-(oxane-4-carbonylamino)pyrrolidin-1-yl]pyridine-3-carboxylic acid is O=C(O)c1ccc(N2C[C@@H](NC(=O)C3CCOCC3)[C@H](C3CC3)C2)nc1.
What is the InChIKey of 6-[(3R,4S)-3-cyclopropyl-4-(oxane-4-carbonylamino)pyrrolidin-1-yl]pyridine-3-carboxylic acid?
The InChIKey is KHYFWXBEATXPEL-JKSUJKDBSA-N. The full InChI is InChI=1S/C19H25N3O4/c23-18(13-5-7-26-8-6-13)21-16-11-22(10-15(16)12-1-2-12)17-4-3-14(9-20-17)19(24)25/h3-4,9,12-13,15-16H,1-2,5-8,10-11H2,(H,21,23)(H,24,25)/t15-,16+/m0/s1.
What are the key properties of 6-[(3R,4S)-3-cyclopropyl-4-(oxane-4-carbonylamino)pyrrolidin-1-yl]pyridine-3-carboxylic acid?
6-[(3R,4S)-3-cyclopropyl-4-(oxane-4-carbonylamino)pyrrolidin-1-yl]pyridine-3-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-[(3R,4S)-3-cyclopropyl-4-(oxane-4-carbonylamino)pyrrolidin-1-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 133133387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).