formic acid;methyl 4-[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]butanoate

C16H24N2O5 — CID 155972625

IUPACformic acid;methyl 4-[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]butanoate
SMILESCOC(=O)CCCN1C[C@@H](Cc2ccccn2)[C@H](O)C1.O=CO
InChIInChI=1S/C15H22N2O3.CH2O2/c1-20-15(19)6-4-8-17-10-12(14(18)11-17)9-13-5-2-3-7-16-13;2-1-3/h2-3,5,7,12,14,18H,4,6,8-11H2,1H3;1H,(H,2,3)/t12-,14-;/m1./s1
InChIKeyAXZVFBLUEGEUJA-QMDUSEKHSA-N
MW324.38 g/mol
LogP0.57
Rot. Bonds6

About formic acid;methyl 4-[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]butanoate

formic acid;methyl 4-[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]butanoate (PubChem CID 155972625) has the molecular formula C16H24N2O5 and a molecular weight of 324.38 g/mol. Its IUPAC name is formic acid;methyl 4-[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]butanoate.

Molecular Properties

Compound Nameformic acid;methyl 4-[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]butanoate
PubChem CID155972625
Molecular FormulaC16H24N2O5
Molecular Weight324.38 g/mol
Exact Mass324.17
IUPAC Nameformic acid;methyl 4-[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]butanoate
SMILESCOC(=O)CCCN1C[C@@H](Cc2ccccn2)[C@H](O)C1.O=CO
InChIInChI=1S/C15H22N2O3.CH2O2/c1-20-15(19)6-4-8-17-10-12(14(18)11-17)9-13-5-2-3-7-16-13;2-1-3/h2-3,5,7,12,14,18H,4,6,8-11H2,1H3;1H,(H,2,3)/t12-,14-;/m1./s1
InChIKeyAXZVFBLUEGEUJA-QMDUSEKHSA-N
XLogP0.57
TPSA99.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3R)-3-hydroxy-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-(oxan-4-yl)methanone
CID 97470360
cyclopent-3-en-1-yl-[(2R,3R)-3-hydroxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]methanone
CID 97470538
[(2S,3S)-3-hydroxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-(oxan-4-yl)methanone
CID 97470542
(3S*,4S*)-1-(morpholin-4-ylcarbonyl)-4-pyridin-2-ylpyrrolidine-3-carboxylic acid
CID 70761795
2-(Cyclohex-1-EN-1-YL)-1-[3-(hydroxymethyl)-4-(pyridin-2-YL)pyrrolidin-1-YL]ethan-1-one
CID 110203314
1-[(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]-4-methylpentan-1-one
CID 110203321
2-ethoxy-1-[(3S,4S)-3-(hydroxymethyl)-4-(2-pyridyl)tetrahydro-1H-pyrrol-1-yl]-1-ethanone
CID 110203331
1-[3-(Methoxymethyl)-4-(pyridin-2-YL)pyrrolidin-1-YL]-3-methylbutan-1-one
CID 124078036
1-Ethoxy-3-(3-pyridin-2-ylpyrrolidin-1-yl)propan-2-ol
CID 121519490
(2S,3S)-1-(cyclopropylmethyl)-2-(pyridin-4-ylmethyl)pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid)
CID 127023353
(2S,3R)-1-(oxolan-3-ylmethyl)-2-(pyridin-3-ylmethyl)pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid)
CID 127023354
(3S,4S)-1-[(3-methyl-2-pyridinyl)methyl]-4-phenylpyrrolidine-3-carboxylic acid
CID 138004202

Frequently Asked Questions

What is the IUPAC name of formic acid;methyl 4-[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]butanoate?
The IUPAC name of formic acid;methyl 4-[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]butanoate (CID 155972625) is formic acid;methyl 4-[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]butanoate.
What is the SMILES notation for formic acid;methyl 4-[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]butanoate?
The canonical SMILES for formic acid;methyl 4-[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]butanoate is COC(=O)CCCN1C[C@@H](Cc2ccccn2)[C@H](O)C1.O=CO.
What is the InChIKey of formic acid;methyl 4-[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]butanoate?
The InChIKey is AXZVFBLUEGEUJA-QMDUSEKHSA-N. The full InChI is InChI=1S/C15H22N2O3.CH2O2/c1-20-15(19)6-4-8-17-10-12(14(18)11-17)9-13-5-2-3-7-16-13;2-1-3/h2-3,5,7,12,14,18H,4,6,8-11H2,1H3;1H,(H,2,3)/t12-,14-;/m1./s1.
What are the key properties of formic acid;methyl 4-[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]butanoate?
formic acid;methyl 4-[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]butanoate has a molecular weight of 324.38 g/mol, XLogP of 0.57, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;methyl 4-[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]butanoate is sourced from PubChem (CID 155972625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).