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

C19H25N3O4 — CID 72839154

IUPAC6-[(3S,4R)-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+/m1/s1
InChIKeyKHYFWXBEATXPEL-CVEARBPZSA-N
MW359.43 g/mol
LogP1.54
Rot. Bonds5

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

6-[(3S,4R)-3-cyclopropyl-4-(oxane-4-carbonylamino)pyrrolidin-1-yl]pyridine-3-carboxylic acid (PubChem CID 72839154) 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-3-carboxylic acid.

Molecular Properties

Compound Name6-[(3S,4R)-3-cyclopropyl-4-(oxane-4-carbonylamino)pyrrolidin-1-yl]pyridine-3-carboxylic acid
PubChem CID72839154
Molecular FormulaC19H25N3O4
Molecular Weight359.43 g/mol
Exact Mass359.18
IUPAC Name6-[(3S,4R)-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+/m1/s1
InChIKeyKHYFWXBEATXPEL-CVEARBPZSA-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

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

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Related Compounds

6-[(3R,4S)-3-cyclopropyl-4-(oxane-4-carbonylamino)pyrrolidin-1-yl]pyridine-3-carboxylic acid
CID 133133387
N-[(3R,4S)-1-(5-chloro-2-pyridinyl)-4-cyclopropylpyrrolidin-3-yl]oxane-4-carboxamide
CID 72889509
6-[3-[(oxane-4-carbonylamino)methyl]piperidin-1-yl]pyridine-3-carboxylic acid
CID 131945133
6-(6-hydroxy-3-azabicyclo[3.1.1]heptan-3-yl)pyridine-3-carboxylic acid
CID 121202191
N-[(3S,4R)-4-cyclopropyl-1-(2,3-dihydro-1H-inden-2-yl)pyrrolidin-3-yl]oxane-4-carboxamide
CID 133126083
6-(4-carboxypiperidin-1-yl)pyridine-3-carboxylic acid
CID 71212709
[6-[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-morpholin-4-ylmethanone;dihydrochloride
CID 154897411
[(3aR,4S,6aS)-2-[5-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamic acid
CID 67400916
N-(6-piperidin-1-yl-3-pyridinyl)oxane-4-carboxamide
CID 30179936
6-piperidin-1-ylpyridine-3-carboxylic acid
CID 2794761
N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]oxane-4-carboxamide
CID 38528657
1-(5-bromo-2-pyridinyl)-N-(oxan-4-yl)pyrrolidine-3-carboxamide
CID 171992718

Frequently Asked Questions

What is the IUPAC name of 6-[(3S,4R)-3-cyclopropyl-4-(oxane-4-carbonylamino)pyrrolidin-1-yl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[(3S,4R)-3-cyclopropyl-4-(oxane-4-carbonylamino)pyrrolidin-1-yl]pyridine-3-carboxylic acid (CID 72839154) is 6-[(3S,4R)-3-cyclopropyl-4-(oxane-4-carbonylamino)pyrrolidin-1-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[(3S,4R)-3-cyclopropyl-4-(oxane-4-carbonylamino)pyrrolidin-1-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[(3S,4R)-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-[(3S,4R)-3-cyclopropyl-4-(oxane-4-carbonylamino)pyrrolidin-1-yl]pyridine-3-carboxylic acid?
The InChIKey is KHYFWXBEATXPEL-CVEARBPZSA-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+/m1/s1.
What are the key properties of 6-[(3S,4R)-3-cyclopropyl-4-(oxane-4-carbonylamino)pyrrolidin-1-yl]pyridine-3-carboxylic acid?
6-[(3S,4R)-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-[(3S,4R)-3-cyclopropyl-4-(oxane-4-carbonylamino)pyrrolidin-1-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 72839154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).