(2S)-4-(1-benzylpiperidin-4-yl)piperazine-2-carboxylic acid

C17H25N3O2 — CID 95556952

IUPAC(2S)-4-(1-benzylpiperidin-4-yl)piperazine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C2CCN(Cc3ccccc3)CC2)CCN1
InChIInChI=1S/C17H25N3O2/c21-17(22)16-13-20(11-8-18-16)15-6-9-19(10-7-15)12-14-4-2-1-3-5-14/h1-5,15-16,18H,6-13H2,(H,21,22)/t16-/m0/s1
InChIKeyCQYYEMNVIKFBNS-INIZCTEOSA-N
MW303.41 g/mol
LogP1.01
Rot. Bonds4

About (2S)-4-(1-benzylpiperidin-4-yl)piperazine-2-carboxylic acid

(2S)-4-(1-benzylpiperidin-4-yl)piperazine-2-carboxylic acid (PubChem CID 95556952) has the molecular formula C17H25N3O2 and a molecular weight of 303.41 g/mol. Its IUPAC name is (2S)-4-(1-benzylpiperidin-4-yl)piperazine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-(1-benzylpiperidin-4-yl)piperazine-2-carboxylic acid
PubChem CID95556952
Molecular FormulaC17H25N3O2
Molecular Weight303.41 g/mol
Exact Mass303.19
IUPAC Name(2S)-4-(1-benzylpiperidin-4-yl)piperazine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C2CCN(Cc3ccccc3)CC2)CCN1
InChIInChI=1S/C17H25N3O2/c21-17(22)16-13-20(11-8-18-16)15-6-9-19(10-7-15)12-14-4-2-1-3-5-14/h1-5,15-16,18H,6-13H2,(H,21,22)/t16-/m0/s1
InChIKeyCQYYEMNVIKFBNS-INIZCTEOSA-N
XLogP1.01
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-benzylpiperazin-1-yl)piperidine-1-carboxylic acid
CID 69053980
azocan-1-yl-[1-(1-benzylpiperidin-4-yl)piperidin-3-yl]methanone
CID 45192001
ethyl 2-[4-(4-benzylpiperazin-1-yl)piperidin-1-yl]acetate;ethyl 2-(4-piperazin-1-ylpiperidin-1-yl)acetate;dihydrate
CID 159626806
(2R)-4-[(4-chlorophenyl)methyl]piperazine-2-carboxylic acid
CID 95731948
1-(1-benzylpiperidin-4-yl)-4-[(4-bromophenyl)methyl]piperazine;oxalic acid
CID 17366692
azepan-1-yl-[1-(1-benzylpiperidin-4-yl)piperidin-3-yl]methanone;oxalic acid
CID 90483690
1-benzyl-4-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]piperazine
CID 1334692
1-benzyl-4-cyclopropylpiperazine
CID 69195043
1-(1-benzylpiperidin-4-yl)piperidin-4-ol
CID 67272846
1-benzyl-4-cyclohexylpiperazine;oxalic acid
CID 126476719
(3S,5R)-1-(1-benzylpiperidin-4-yl)-3,5-dimethylpiperazine
CID 130914689
1-(1-benzylpiperidin-4-yl)azocane
CID 2846402

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(1-benzylpiperidin-4-yl)piperazine-2-carboxylic acid?
The IUPAC name of (2S)-4-(1-benzylpiperidin-4-yl)piperazine-2-carboxylic acid (CID 95556952) is (2S)-4-(1-benzylpiperidin-4-yl)piperazine-2-carboxylic acid.
What is the SMILES notation for (2S)-4-(1-benzylpiperidin-4-yl)piperazine-2-carboxylic acid?
The canonical SMILES for (2S)-4-(1-benzylpiperidin-4-yl)piperazine-2-carboxylic acid is O=C(O)[C@@H]1CN(C2CCN(Cc3ccccc3)CC2)CCN1.
What is the InChIKey of (2S)-4-(1-benzylpiperidin-4-yl)piperazine-2-carboxylic acid?
The InChIKey is CQYYEMNVIKFBNS-INIZCTEOSA-N. The full InChI is InChI=1S/C17H25N3O2/c21-17(22)16-13-20(11-8-18-16)15-6-9-19(10-7-15)12-14-4-2-1-3-5-14/h1-5,15-16,18H,6-13H2,(H,21,22)/t16-/m0/s1.
What are the key properties of (2S)-4-(1-benzylpiperidin-4-yl)piperazine-2-carboxylic acid?
(2S)-4-(1-benzylpiperidin-4-yl)piperazine-2-carboxylic acid has a molecular weight of 303.41 g/mol, XLogP of 1.01, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(1-benzylpiperidin-4-yl)piperazine-2-carboxylic acid is sourced from PubChem (CID 95556952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).