(3R,4S)-4-benzyl-3-hydroxy-1-(2-methyl-2-morpholin-4-ylpropyl)piperidine-4-carboxylic acid;formic acid

C22H34N2O6 — CID 171321505

IUPAC(3R,4S)-4-benzyl-3-hydroxy-1-(2-methyl-2-morpholin-4-ylpropyl)piperidine-4-carboxylic acid;formic acid
SMILESCC(C)(CN1CC[C@](Cc2ccccc2)(C(=O)O)[C@@H](O)C1)N1CCOCC1.O=CO
InChIInChI=1S/C21H32N2O4.CH2O2/c1-20(2,23-10-12-27-13-11-23)16-22-9-8-21(19(25)26,18(24)15-22)14-17-6-4-3-5-7-17;2-1-3/h3-7,18,24H,8-16H2,1-2H3,(H,25,26);1H,(H,2,3)/t18-,21+;/m0./s1
InChIKeyGGYCYNZGKATZKS-OZYANKIXSA-N
MW422.52 g/mol
LogP1.18
Rot. Bonds6

About (3R,4S)-4-benzyl-3-hydroxy-1-(2-methyl-2-morpholin-4-ylpropyl)piperidine-4-carboxylic acid;formic acid

(3R,4S)-4-benzyl-3-hydroxy-1-(2-methyl-2-morpholin-4-ylpropyl)piperidine-4-carboxylic acid;formic acid (PubChem CID 171321505) has the molecular formula C22H34N2O6 and a molecular weight of 422.52 g/mol. Its IUPAC name is (3R,4S)-4-benzyl-3-hydroxy-1-(2-methyl-2-morpholin-4-ylpropyl)piperidine-4-carboxylic acid;formic acid.

Molecular Properties

Compound Name(3R,4S)-4-benzyl-3-hydroxy-1-(2-methyl-2-morpholin-4-ylpropyl)piperidine-4-carboxylic acid;formic acid
PubChem CID171321505
Molecular FormulaC22H34N2O6
Molecular Weight422.52 g/mol
Exact Mass422.24
IUPAC Name(3R,4S)-4-benzyl-3-hydroxy-1-(2-methyl-2-morpholin-4-ylpropyl)piperidine-4-carboxylic acid;formic acid
SMILESCC(C)(CN1CC[C@](Cc2ccccc2)(C(=O)O)[C@@H](O)C1)N1CCOCC1.O=CO
InChIInChI=1S/C21H32N2O4.CH2O2/c1-20(2,23-10-12-27-13-11-23)16-22-9-8-21(19(25)26,18(24)15-22)14-17-6-4-3-5-7-17;2-1-3/h3-7,18,24H,8-16H2,1-2H3,(H,25,26);1H,(H,2,3)/t18-,21+;/m0./s1
InChIKeyGGYCYNZGKATZKS-OZYANKIXSA-N
XLogP1.18
TPSA110.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.52
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3R,4S)-4-benzyl-3-hydroxy-1-(2-methyl-2-morpholin-4-ylpropyl)piperidine-4-carboxylic acid;formic acid with MolForge

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Launch Full Analysis

Related Compounds

(3S,4S)-3-benzyl-4-hydroxy-1-(2-methyl-2-morpholin-4-ylpropyl)piperidine-3-carboxylic acid
CID 135096885
(3R,4S)-4-benzyl-3-hydroxy-1-[(2-methylpyrimidin-5-yl)methyl]piperidine-4-carboxylic acid
CID 135103409
(3R,4S)-4-benzyl-3-hydroxy-1-[3-(1-methylcyclopropyl)propanoyl]piperidine-4-carboxylic acid
CID 135118739
(3S,4S)-4-benzyl-1-[(5-ethyl-2-pyridinyl)methyl]-3-hydroxypiperidine-4-carboxylic acid
CID 135113665
(3S,4S)-4-benzyl-3-hydroxy-1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]piperidine-4-carboxylic acid
CID 135107704
(3R,4S)-4-benzyl-3-hydroxy-1-[(6-methylimidazo[1,2-a]pyridin-2-yl)methyl]piperidine-4-carboxylic acid
CID 135112538
4-[[(3R)-1-(2-methyl-2-morpholin-4-ylpropyl)pyrrolidin-3-yl]methyl]benzoic acid
CID 95876961
(3R,4S)-4-benzyl-3-hydroxy-1-(4-methylpentanoyl)piperidine-4-carboxylic acid
CID 135111794
(3R,4S)-4-benzyl-1-(cyclopent-3-ene-1-carbonyl)-3-hydroxypiperidine-4-carboxylic acid
CID 135108076
(3R,4S)-4-benzyl-3-hydroxy-1-(2-methylpropylsulfonyl)piperidine-4-carboxylic acid
CID 137337724
(3S,4S)-3-benzyl-4-hydroxy-1-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidine-3-carboxylic acid;formic acid
CID 154916066
(3S,4S)-4-benzyl-1-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-3-hydroxypiperidine-4-carboxylic acid
CID 135113654

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-benzyl-3-hydroxy-1-(2-methyl-2-morpholin-4-ylpropyl)piperidine-4-carboxylic acid;formic acid?
The IUPAC name of (3R,4S)-4-benzyl-3-hydroxy-1-(2-methyl-2-morpholin-4-ylpropyl)piperidine-4-carboxylic acid;formic acid (CID 171321505) is (3R,4S)-4-benzyl-3-hydroxy-1-(2-methyl-2-morpholin-4-ylpropyl)piperidine-4-carboxylic acid;formic acid.
What is the SMILES notation for (3R,4S)-4-benzyl-3-hydroxy-1-(2-methyl-2-morpholin-4-ylpropyl)piperidine-4-carboxylic acid;formic acid?
The canonical SMILES for (3R,4S)-4-benzyl-3-hydroxy-1-(2-methyl-2-morpholin-4-ylpropyl)piperidine-4-carboxylic acid;formic acid is CC(C)(CN1CC[C@](Cc2ccccc2)(C(=O)O)[C@@H](O)C1)N1CCOCC1.O=CO.
What is the InChIKey of (3R,4S)-4-benzyl-3-hydroxy-1-(2-methyl-2-morpholin-4-ylpropyl)piperidine-4-carboxylic acid;formic acid?
The InChIKey is GGYCYNZGKATZKS-OZYANKIXSA-N. The full InChI is InChI=1S/C21H32N2O4.CH2O2/c1-20(2,23-10-12-27-13-11-23)16-22-9-8-21(19(25)26,18(24)15-22)14-17-6-4-3-5-7-17;2-1-3/h3-7,18,24H,8-16H2,1-2H3,(H,25,26);1H,(H,2,3)/t18-,21+;/m0./s1.
What are the key properties of (3R,4S)-4-benzyl-3-hydroxy-1-(2-methyl-2-morpholin-4-ylpropyl)piperidine-4-carboxylic acid;formic acid?
(3R,4S)-4-benzyl-3-hydroxy-1-(2-methyl-2-morpholin-4-ylpropyl)piperidine-4-carboxylic acid;formic acid has a molecular weight of 422.52 g/mol, XLogP of 1.18, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-benzyl-3-hydroxy-1-(2-methyl-2-morpholin-4-ylpropyl)piperidine-4-carboxylic acid;formic acid is sourced from PubChem (CID 171321505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).