formic acid;1-[4-[[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]pyrrolidin-2-one

C18H26N2O5 — CID 155972900

IUPACformic acid;1-[4-[[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]pyrrolidin-2-one
SMILESO=C1CCCN1c1ccc(CN2CC[C@H](CO)[C@H](O)C2)cc1.O=CO
InChIInChI=1S/C17H24N2O3.CH2O2/c20-12-14-7-9-18(11-16(14)21)10-13-3-5-15(6-4-13)19-8-1-2-17(19)22;2-1-3/h3-6,14,16,20-21H,1-2,7-12H2;1H,(H,2,3)/t14-,16-;/m1./s1
InChIKeyBOEPJNTWTPIYTL-VNYZMKMESA-N
MW350.42 g/mol
LogP0.69
Rot. Bonds4

About formic acid;1-[4-[[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]pyrrolidin-2-one

formic acid;1-[4-[[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]pyrrolidin-2-one (PubChem CID 155972900) has the molecular formula C18H26N2O5 and a molecular weight of 350.42 g/mol. Its IUPAC name is formic acid;1-[4-[[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Nameformic acid;1-[4-[[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]pyrrolidin-2-one
PubChem CID155972900
Molecular FormulaC18H26N2O5
Molecular Weight350.42 g/mol
Exact Mass350.18
IUPAC Nameformic acid;1-[4-[[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]pyrrolidin-2-one
SMILESO=C1CCCN1c1ccc(CN2CC[C@H](CO)[C@H](O)C2)cc1.O=CO
InChIInChI=1S/C17H24N2O3.CH2O2/c20-12-14-7-9-18(11-16(14)21)10-13-3-5-15(6-4-13)19-8-1-2-17(19)22;2-1-3/h3-6,14,16,20-21H,1-2,7-12H2;1H,(H,2,3)/t14-,16-;/m1./s1
InChIKeyBOEPJNTWTPIYTL-VNYZMKMESA-N
XLogP0.69
TPSA101.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R,4S)-1-benzyl-4-(hydroxymethyl)piperidin-3-ol
CID 15450831
N-(1-benzylpyrrolidin-3-yl)-4-(2-oxopyrrolidin-1-yl)benzamide
CID 17436953
N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetamide
CID 8934807
1-[4-(2-oxopyrrolidin-1-yl)phenyl]pyrrolidin-2-one
CID 822790
1-[4-[[(2S,3S,4R,5R)-2-benzyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]pyrrolidin-2-one
CID 155997985
N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-4-(2-oxopyrrolidin-1-yl)benzamide
CID 55959532
1-[4-[[(1R,5R)-9-hydroxy-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-3-yl]methyl]phenyl]pyrrolidin-2-one
CID 98063999
(3R,4R)-1-[(3,4-dimethoxyphenyl)methyl]-4-(hydroxymethyl)piperidin-3-ol
CID 155492053
N-[2-[(1-benzylpyrrolidin-3-yl)amino]-2-oxoethyl]-4-(2-oxopyrrolidin-1-yl)benzamide
CID 17418131
1-[4-[[(3R)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]methyl]phenyl]pyrrolidin-2-one
CID 93242474
N-[2-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-2-oxoethyl]-4-(2-oxopyrrolidin-1-yl)benzamide
CID 41045423
N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]formamide
CID 64990546

Frequently Asked Questions

What is the IUPAC name of formic acid;1-[4-[[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]pyrrolidin-2-one?
The IUPAC name of formic acid;1-[4-[[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]pyrrolidin-2-one (CID 155972900) is formic acid;1-[4-[[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]pyrrolidin-2-one.
What is the SMILES notation for formic acid;1-[4-[[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]pyrrolidin-2-one?
The canonical SMILES for formic acid;1-[4-[[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]pyrrolidin-2-one is O=C1CCCN1c1ccc(CN2CC[C@H](CO)[C@H](O)C2)cc1.O=CO.
What is the InChIKey of formic acid;1-[4-[[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]pyrrolidin-2-one?
The InChIKey is BOEPJNTWTPIYTL-VNYZMKMESA-N. The full InChI is InChI=1S/C17H24N2O3.CH2O2/c20-12-14-7-9-18(11-16(14)21)10-13-3-5-15(6-4-13)19-8-1-2-17(19)22;2-1-3/h3-6,14,16,20-21H,1-2,7-12H2;1H,(H,2,3)/t14-,16-;/m1./s1.
What are the key properties of formic acid;1-[4-[[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]pyrrolidin-2-one?
formic acid;1-[4-[[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]pyrrolidin-2-one has a molecular weight of 350.42 g/mol, XLogP of 0.69, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;1-[4-[[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]pyrrolidin-2-one is sourced from PubChem (CID 155972900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).