(3R,4S)-3-benzyl-1-[1-(furan-2-ylmethyl)piperidin-4-yl]-3-(hydroxymethyl)piperidin-4-ol;formic acid

C24H34N2O5 — CID 154914049

IUPAC(3R,4S)-3-benzyl-1-[1-(furan-2-ylmethyl)piperidin-4-yl]-3-(hydroxymethyl)piperidin-4-ol;formic acid
SMILESO=CO.OC[C@@]1(Cc2ccccc2)CN(C2CCN(Cc3ccco3)CC2)CC[C@@H]1O
InChIInChI=1S/C23H32N2O3.CH2O2/c26-18-23(15-19-5-2-1-3-6-19)17-25(13-10-22(23)27)20-8-11-24(12-9-20)16-21-7-4-14-28-21;2-1-3/h1-7,14,20,22,26-27H,8-13,15-18H2;1H,(H,2,3)/t22-,23+;/m0./s1
InChIKeyKJPOBCILRKAKPA-PEADMDKFSA-N
MW430.55 g/mol
LogP2.23
Rot. Bonds6

About (3R,4S)-3-benzyl-1-[1-(furan-2-ylmethyl)piperidin-4-yl]-3-(hydroxymethyl)piperidin-4-ol;formic acid

(3R,4S)-3-benzyl-1-[1-(furan-2-ylmethyl)piperidin-4-yl]-3-(hydroxymethyl)piperidin-4-ol;formic acid (PubChem CID 154914049) has the molecular formula C24H34N2O5 and a molecular weight of 430.55 g/mol. Its IUPAC name is (3R,4S)-3-benzyl-1-[1-(furan-2-ylmethyl)piperidin-4-yl]-3-(hydroxymethyl)piperidin-4-ol;formic acid.

Molecular Properties

Compound Name(3R,4S)-3-benzyl-1-[1-(furan-2-ylmethyl)piperidin-4-yl]-3-(hydroxymethyl)piperidin-4-ol;formic acid
PubChem CID154914049
Molecular FormulaC24H34N2O5
Molecular Weight430.55 g/mol
Exact Mass430.25
IUPAC Name(3R,4S)-3-benzyl-1-[1-(furan-2-ylmethyl)piperidin-4-yl]-3-(hydroxymethyl)piperidin-4-ol;formic acid
SMILESO=CO.OC[C@@]1(Cc2ccccc2)CN(C2CCN(Cc3ccco3)CC2)CC[C@@H]1O
InChIInChI=1S/C23H32N2O3.CH2O2/c26-18-23(15-19-5-2-1-3-6-19)17-25(13-10-22(23)27)20-8-11-24(12-9-20)16-21-7-4-14-28-21;2-1-3/h1-7,14,20,22,26-27H,8-13,15-18H2;1H,(H,2,3)/t22-,23+;/m0./s1
InChIKeyKJPOBCILRKAKPA-PEADMDKFSA-N
XLogP2.23
TPSA97.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3R,4S)-3-benzyl-1-[1-(furan-2-ylmethyl)piperidin-4-yl]-3-(hydroxymethyl)piperidin-4-ol;formic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1R,5R,6S,7S)-3-[1-(furan-2-ylmethyl)piperidin-4-yl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanol
CID 162633465
(3R,4S)-3-benzyl-3-(hydroxymethyl)-1-[(3-pyridin-4-yl-1,2-oxazol-5-yl)methyl]piperidin-4-ol
CID 134714638
1-(furan-2-ylmethyl)-4-(3-methoxypyrrolidin-1-yl)piperidine
CID 131919672
(3R,4S)-3-benzyl-1-[2-(2-ethylphenoxy)ethyl]-3-(hydroxymethyl)piperidin-4-ol
CID 134695436
4-[1-(furan-2-ylmethyl)piperidin-4-yl]-2-(3-phenylpropyl)morpholine
CID 45247185
(3R,4S)-1-(1-benzothiophen-3-ylmethyl)-3-benzyl-3-(hydroxymethyl)piperidin-4-ol
CID 134696635
1-(furan-2-ylmethyl)piperidine-3,4-dicarboxylic acid
CID 112568220
formic acid;3-[[(3R,4S)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methyl]chromen-4-one
CID 154914233
formic acid;3-[[(3R,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methyl]chromen-4-one
CID 154914082
(3R,4S)-3-benzyl-1-[(3-cyclohexylimidazol-4-yl)methyl]-3-(hydroxymethyl)piperidin-4-ol
CID 134702520
2-[(1-benzylpyrrolidin-3-yl)-methylamino]-1-[4-(furan-2-ylmethyl)piperazin-1-yl]ethanone
CID 146127331
(3S,4R)-3-benzyl-3-(hydroxymethyl)-1-(4-phenylmethoxybutyl)piperidin-4-ol
CID 155497301

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-benzyl-1-[1-(furan-2-ylmethyl)piperidin-4-yl]-3-(hydroxymethyl)piperidin-4-ol;formic acid?
The IUPAC name of (3R,4S)-3-benzyl-1-[1-(furan-2-ylmethyl)piperidin-4-yl]-3-(hydroxymethyl)piperidin-4-ol;formic acid (CID 154914049) is (3R,4S)-3-benzyl-1-[1-(furan-2-ylmethyl)piperidin-4-yl]-3-(hydroxymethyl)piperidin-4-ol;formic acid.
What is the SMILES notation for (3R,4S)-3-benzyl-1-[1-(furan-2-ylmethyl)piperidin-4-yl]-3-(hydroxymethyl)piperidin-4-ol;formic acid?
The canonical SMILES for (3R,4S)-3-benzyl-1-[1-(furan-2-ylmethyl)piperidin-4-yl]-3-(hydroxymethyl)piperidin-4-ol;formic acid is O=CO.OC[C@@]1(Cc2ccccc2)CN(C2CCN(Cc3ccco3)CC2)CC[C@@H]1O.
What is the InChIKey of (3R,4S)-3-benzyl-1-[1-(furan-2-ylmethyl)piperidin-4-yl]-3-(hydroxymethyl)piperidin-4-ol;formic acid?
The InChIKey is KJPOBCILRKAKPA-PEADMDKFSA-N. The full InChI is InChI=1S/C23H32N2O3.CH2O2/c26-18-23(15-19-5-2-1-3-6-19)17-25(13-10-22(23)27)20-8-11-24(12-9-20)16-21-7-4-14-28-21;2-1-3/h1-7,14,20,22,26-27H,8-13,15-18H2;1H,(H,2,3)/t22-,23+;/m0./s1.
What are the key properties of (3R,4S)-3-benzyl-1-[1-(furan-2-ylmethyl)piperidin-4-yl]-3-(hydroxymethyl)piperidin-4-ol;formic acid?
(3R,4S)-3-benzyl-1-[1-(furan-2-ylmethyl)piperidin-4-yl]-3-(hydroxymethyl)piperidin-4-ol;formic acid has a molecular weight of 430.55 g/mol, XLogP of 2.23, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-benzyl-1-[1-(furan-2-ylmethyl)piperidin-4-yl]-3-(hydroxymethyl)piperidin-4-ol;formic acid is sourced from PubChem (CID 154914049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).