(3R,5R)-1-(3-methoxypropanoyl)-5-(pyridin-4-ylmethylcarbamoyl)piperidine-3-carboxylic acid

C17H23N3O5 — CID 133133155

IUPAC(3R,5R)-1-(3-methoxypropanoyl)-5-(pyridin-4-ylmethylcarbamoyl)piperidine-3-carboxylic acid
SMILESCOCCC(=O)N1C[C@H](C(=O)O)C[C@@H](C(=O)NCc2ccncc2)C1
InChIInChI=1S/C17H23N3O5/c1-25-7-4-15(21)20-10-13(8-14(11-20)17(23)24)16(22)19-9-12-2-5-18-6-3-12/h2-3,5-6,13-14H,4,7-11H2,1H3,(H,19,22)(H,23,24)/t13-,14-/m1/s1
InChIKeyAVOJFXHONFFFGG-ZIAGYGMSSA-N
MW349.39 g/mol
LogP0.28
Rot. Bonds7

About (3R,5R)-1-(3-methoxypropanoyl)-5-(pyridin-4-ylmethylcarbamoyl)piperidine-3-carboxylic acid

(3R,5R)-1-(3-methoxypropanoyl)-5-(pyridin-4-ylmethylcarbamoyl)piperidine-3-carboxylic acid (PubChem CID 133133155) has the molecular formula C17H23N3O5 and a molecular weight of 349.39 g/mol. Its IUPAC name is (3R,5R)-1-(3-methoxypropanoyl)-5-(pyridin-4-ylmethylcarbamoyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,5R)-1-(3-methoxypropanoyl)-5-(pyridin-4-ylmethylcarbamoyl)piperidine-3-carboxylic acid
PubChem CID133133155
Molecular FormulaC17H23N3O5
Molecular Weight349.39 g/mol
Exact Mass349.16
IUPAC Name(3R,5R)-1-(3-methoxypropanoyl)-5-(pyridin-4-ylmethylcarbamoyl)piperidine-3-carboxylic acid
SMILESCOCCC(=O)N1C[C@H](C(=O)O)C[C@@H](C(=O)NCc2ccncc2)C1
InChIInChI=1S/C17H23N3O5/c1-25-7-4-15(21)20-10-13(8-14(11-20)17(23)24)16(22)19-9-12-2-5-18-6-3-12/h2-3,5-6,13-14H,4,7-11H2,1H3,(H,19,22)(H,23,24)/t13-,14-/m1/s1
InChIKeyAVOJFXHONFFFGG-ZIAGYGMSSA-N
XLogP0.28
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,5R)-5-(pyridin-3-ylmethylcarbamoyl)-1-(1H-pyrrole-2-carbonyl)piperidine-3-carboxylic acid
CID 56910176
N-(2-methoxyethyl)-N'-(pyridin-4-ylmethyl)oxamide
CID 5077077
cis-(1S,2R)-2-(pyridin-4-ylmethylcarbamoyl)cyclopropane-1-carboxylic acid
CID 676939
1-[2-(2-methoxyethoxy)acetyl]-N-(pyridin-4-ylmethyl)piperazine-2-carboxamide
CID 56894686
tert-butyl 3-(pyridin-4-ylmethylcarbamoyl)piperidine-1-carboxylate
CID 51253317
2-amino-N-(pyridin-4-ylmethyl)cyclopropane-1-carboxamide
CID 82237334
(3S)-1-methyl-N-(pyridin-4-ylmethyl)piperidine-3-carboxamide
CID 96568235
2-(piperidine-1-carbonyl)-N-(pyridin-4-ylmethyl)cyclopropane-1-carboxamide
CID 109132206
tert-butyl 4-(pyridin-4-ylmethylcarbamoyl)piperidine-1-carboxylate
CID 51218821
1-(3,4-dihydroxypyrrolidin-1-yl)-3-methoxypropan-1-one
CID 106671129
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-methoxypropan-1-one
CID 120749124
(3S,4R)-4-(4-fluorophenyl)-1-(3-methoxypropanoyl)pyrrolidine-3-carboxylic acid
CID 70747428

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-1-(3-methoxypropanoyl)-5-(pyridin-4-ylmethylcarbamoyl)piperidine-3-carboxylic acid?
The IUPAC name of (3R,5R)-1-(3-methoxypropanoyl)-5-(pyridin-4-ylmethylcarbamoyl)piperidine-3-carboxylic acid (CID 133133155) is (3R,5R)-1-(3-methoxypropanoyl)-5-(pyridin-4-ylmethylcarbamoyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3R,5R)-1-(3-methoxypropanoyl)-5-(pyridin-4-ylmethylcarbamoyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3R,5R)-1-(3-methoxypropanoyl)-5-(pyridin-4-ylmethylcarbamoyl)piperidine-3-carboxylic acid is COCCC(=O)N1C[C@H](C(=O)O)C[C@@H](C(=O)NCc2ccncc2)C1.
What is the InChIKey of (3R,5R)-1-(3-methoxypropanoyl)-5-(pyridin-4-ylmethylcarbamoyl)piperidine-3-carboxylic acid?
The InChIKey is AVOJFXHONFFFGG-ZIAGYGMSSA-N. The full InChI is InChI=1S/C17H23N3O5/c1-25-7-4-15(21)20-10-13(8-14(11-20)17(23)24)16(22)19-9-12-2-5-18-6-3-12/h2-3,5-6,13-14H,4,7-11H2,1H3,(H,19,22)(H,23,24)/t13-,14-/m1/s1.
What are the key properties of (3R,5R)-1-(3-methoxypropanoyl)-5-(pyridin-4-ylmethylcarbamoyl)piperidine-3-carboxylic acid?
(3R,5R)-1-(3-methoxypropanoyl)-5-(pyridin-4-ylmethylcarbamoyl)piperidine-3-carboxylic acid has a molecular weight of 349.39 g/mol, XLogP of 0.28, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-1-(3-methoxypropanoyl)-5-(pyridin-4-ylmethylcarbamoyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 133133155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).