(3S,4S)-4-benzyl-3-hydroxy-1-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]piperidine-4-carboxylic acid

C23H29NO5 — CID 155918422

IUPAC(3S,4S)-4-benzyl-3-hydroxy-1-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]piperidine-4-carboxylic acid
SMILESCOCc1cc(CN2CC[C@](Cc3ccccc3)(C(=O)O)[C@H](O)C2)ccc1OC
InChIInChI=1S/C23H29NO5/c1-28-16-19-12-18(8-9-20(19)29-2)14-24-11-10-23(22(26)27,21(25)15-24)13-17-6-4-3-5-7-17/h3-9,12,21,25H,10-11,13-16H2,1-2H3,(H,26,27)/t21-,23-/m1/s1
InChIKeyONSJWIDILJYYTI-FYYLOGMGSA-N
MW399.49 g/mol
LogP2.72
Rot. Bonds8

About (3S,4S)-4-benzyl-3-hydroxy-1-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]piperidine-4-carboxylic acid

(3S,4S)-4-benzyl-3-hydroxy-1-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]piperidine-4-carboxylic acid (PubChem CID 155918422) has the molecular formula C23H29NO5 and a molecular weight of 399.49 g/mol. Its IUPAC name is (3S,4S)-4-benzyl-3-hydroxy-1-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-4-benzyl-3-hydroxy-1-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]piperidine-4-carboxylic acid
PubChem CID155918422
Molecular FormulaC23H29NO5
Molecular Weight399.49 g/mol
Exact Mass399.20
IUPAC Name(3S,4S)-4-benzyl-3-hydroxy-1-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]piperidine-4-carboxylic acid
SMILESCOCc1cc(CN2CC[C@](Cc3ccccc3)(C(=O)O)[C@H](O)C2)ccc1OC
InChIInChI=1S/C23H29NO5/c1-28-16-19-12-18(8-9-20(19)29-2)14-24-11-10-23(22(26)27,21(25)15-24)13-17-6-4-3-5-7-17/h3-9,12,21,25H,10-11,13-16H2,1-2H3,(H,26,27)/t21-,23-/m1/s1
InChIKeyONSJWIDILJYYTI-FYYLOGMGSA-N
XLogP2.72
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S,4S)-4-benzyl-3-hydroxy-1-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]piperidine-4-carboxylic acid with MolForge

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Related Compounds

(3R,4S)-4-hydroxy-1-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]-3-propylpiperidine-3-carboxylic acid
CID 163304896
(3S,4S)-4-benzyl-1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-3-hydroxypiperidine-4-carboxylic acid
CID 135112366
(3R,4S)-4-benzyl-3-hydroxy-1-[(2-methylpyrimidin-5-yl)methyl]piperidine-4-carboxylic acid
CID 135103409
(3S,4S)-4-benzyl-1-[(5-ethyl-2-pyridinyl)methyl]-3-hydroxypiperidine-4-carboxylic acid
CID 135113665
(3R,4S)-1-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]-4-phenylpyrrolidine-3-carboxylic acid
CID 133122949
4-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]-1,4-oxazepane-6-carboxylic acid
CID 138384668
(3S,4S)-4-benzyl-3-hydroxy-1-(3-methoxy-4-methylbenzoyl)piperidine-4-carboxylic acid
CID 135096483
4-imidazol-1-yl-1-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 56898257
3-[(3S)-1-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]piperidin-3-yl]benzoic acid
CID 97200432
(3S)-1-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]-N-methyl-N-(2-phenylethyl)piperidin-3-amine
CID 51633851
(3R)-1-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]-N-methyl-N-(2-phenylethyl)piperidin-3-amine
CID 51633849
2-[3-[(3R)-1-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 126443309

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-benzyl-3-hydroxy-1-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]piperidine-4-carboxylic acid?
The IUPAC name of (3S,4S)-4-benzyl-3-hydroxy-1-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]piperidine-4-carboxylic acid (CID 155918422) is (3S,4S)-4-benzyl-3-hydroxy-1-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for (3S,4S)-4-benzyl-3-hydroxy-1-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]piperidine-4-carboxylic acid?
The canonical SMILES for (3S,4S)-4-benzyl-3-hydroxy-1-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]piperidine-4-carboxylic acid is COCc1cc(CN2CC[C@](Cc3ccccc3)(C(=O)O)[C@H](O)C2)ccc1OC.
What is the InChIKey of (3S,4S)-4-benzyl-3-hydroxy-1-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]piperidine-4-carboxylic acid?
The InChIKey is ONSJWIDILJYYTI-FYYLOGMGSA-N. The full InChI is InChI=1S/C23H29NO5/c1-28-16-19-12-18(8-9-20(19)29-2)14-24-11-10-23(22(26)27,21(25)15-24)13-17-6-4-3-5-7-17/h3-9,12,21,25H,10-11,13-16H2,1-2H3,(H,26,27)/t21-,23-/m1/s1.
What are the key properties of (3S,4S)-4-benzyl-3-hydroxy-1-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]piperidine-4-carboxylic acid?
(3S,4S)-4-benzyl-3-hydroxy-1-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]piperidine-4-carboxylic acid has a molecular weight of 399.49 g/mol, XLogP of 2.72, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-benzyl-3-hydroxy-1-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 155918422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).