(3S,4S)-3-benzyl-4-hydroxy-1-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]piperidine-3-carboxylic acid

C21H31N3O4 — CID 135101245

IUPAC(3S,4S)-3-benzyl-4-hydroxy-1-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]piperidine-3-carboxylic acid
SMILESCN1CCCN(CC(=O)N2CC[C@H](O)[C@@](Cc3ccccc3)(C(=O)O)C2)CC1
InChIInChI=1S/C21H31N3O4/c1-22-9-5-10-23(13-12-22)15-19(26)24-11-8-18(25)21(16-24,20(27)28)14-17-6-3-2-4-7-17/h2-4,6-7,18,25H,5,8-16H2,1H3,(H,27,28)/t18-,21-/m0/s1
InChIKeyNSMKEEAVQJXWGB-RXVVDRJESA-N
MW389.50 g/mol
LogP0.53
Rot. Bonds5

About (3S,4S)-3-benzyl-4-hydroxy-1-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]piperidine-3-carboxylic acid

(3S,4S)-3-benzyl-4-hydroxy-1-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]piperidine-3-carboxylic acid (PubChem CID 135101245) has the molecular formula C21H31N3O4 and a molecular weight of 389.50 g/mol. Its IUPAC name is (3S,4S)-3-benzyl-4-hydroxy-1-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-3-benzyl-4-hydroxy-1-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]piperidine-3-carboxylic acid
PubChem CID135101245
Molecular FormulaC21H31N3O4
Molecular Weight389.50 g/mol
Exact Mass389.23
IUPAC Name(3S,4S)-3-benzyl-4-hydroxy-1-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]piperidine-3-carboxylic acid
SMILESCN1CCCN(CC(=O)N2CC[C@H](O)[C@@](Cc3ccccc3)(C(=O)O)C2)CC1
InChIInChI=1S/C21H31N3O4/c1-22-9-5-10-23(13-12-22)15-19(26)24-11-8-18(25)21(16-24,20(27)28)14-17-6-3-2-4-7-17/h2-4,6-7,18,25H,5,8-16H2,1H3,(H,27,28)/t18-,21-/m0/s1
InChIKeyNSMKEEAVQJXWGB-RXVVDRJESA-N
XLogP0.53
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S,4S)-3-benzyl-4-hydroxy-1-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]piperidine-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

(3S,4S)-1-[4-(azepan-1-yl)butanoyl]-3-benzyl-4-hydroxypiperidine-3-carboxylic acid
CID 135088727
(3R,4S)-3-benzyl-4-hydroxy-1-(4-phenylbutanoyl)piperidine-3-carboxylic acid
CID 164688644
(3R,4R)-3-benzyl-4-hydroxy-1-[2-[2-methoxyethyl(methyl)amino]acetyl]piperidine-3-carboxylic acid
CID 163319576
(3R,4S)-3-[(3-fluorophenyl)methyl]-4-hydroxy-1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidine-3-carboxylic acid
CID 164695568
2-(4-methylpiperazin-1-yl)-1-(4-phenylpiperidin-1-yl)ethanone
CID 141171395
(3R,4R)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-[2-(2-oxopyrrolidin-1-yl)acetyl]piperidine-3-carboxylic acid
CID 164695359
(3R,4S)-3-benzyl-1-[2-(3-chloro-4-hydroxyphenyl)acetyl]-4-hydroxypiperidine-3-carboxylic acid
CID 166622676
(3R,4S)-3-benzyl-4-hydroxy-1-(3-methylsulfanylpropyl)piperidine-3-carboxylic acid
CID 164698577
(3R,4S)-1-[2-(dimethylamino)acetyl]-4-hydroxy-3-(3-phenylpropyl)piperidine-3-carboxylic acid
CID 156584031
(3R,4S)-3-benzyl-4-hydroxy-1-[4-(2-methylpropyl)benzoyl]piperidine-3-carboxylic acid
CID 164689684
(3R,4R)-3-benzyl-1-(4-chloro-1-methylpyrazole-3-carbonyl)-4-hydroxypiperidine-3-carboxylic acid
CID 165425412
(3S,4S)-3-benzyl-1-[2-(tert-butylamino)-2-oxoethyl]-4-hydroxypiperidine-3-carboxylic acid
CID 135109583

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-benzyl-4-hydroxy-1-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]piperidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-3-benzyl-4-hydroxy-1-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]piperidine-3-carboxylic acid (CID 135101245) is (3S,4S)-3-benzyl-4-hydroxy-1-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-3-benzyl-4-hydroxy-1-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-3-benzyl-4-hydroxy-1-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]piperidine-3-carboxylic acid is CN1CCCN(CC(=O)N2CC[C@H](O)[C@@](Cc3ccccc3)(C(=O)O)C2)CC1.
What is the InChIKey of (3S,4S)-3-benzyl-4-hydroxy-1-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]piperidine-3-carboxylic acid?
The InChIKey is NSMKEEAVQJXWGB-RXVVDRJESA-N. The full InChI is InChI=1S/C21H31N3O4/c1-22-9-5-10-23(13-12-22)15-19(26)24-11-8-18(25)21(16-24,20(27)28)14-17-6-3-2-4-7-17/h2-4,6-7,18,25H,5,8-16H2,1H3,(H,27,28)/t18-,21-/m0/s1.
What are the key properties of (3S,4S)-3-benzyl-4-hydroxy-1-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]piperidine-3-carboxylic acid?
(3S,4S)-3-benzyl-4-hydroxy-1-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]piperidine-3-carboxylic acid has a molecular weight of 389.50 g/mol, XLogP of 0.53, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-benzyl-4-hydroxy-1-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 135101245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).