(2S,3S,5S)-5-hydroxy-2-(4-phenylpiperazine-1-carbonyl)piperidine-1,3-dicarboxylic acid

C18H23N3O6 — CID 68649380

IUPAC(2S,3S,5S)-5-hydroxy-2-(4-phenylpiperazine-1-carbonyl)piperidine-1,3-dicarboxylic acid
SMILESO=C(O)[C@H]1C[C@H](O)CN(C(=O)O)[C@@H]1C(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C18H23N3O6/c22-13-10-14(17(24)25)15(21(11-13)18(26)27)16(23)20-8-6-19(7-9-20)12-4-2-1-3-5-12/h1-5,13-15,22H,6-11H2,(H,24,25)(H,26,27)/t13-,14-,15-/m0/s1
InChIKeySUKCLOQCNRWWNA-KKUMJFAQSA-N
MW377.40 g/mol
LogP0.15
Rot. Bonds3

About (2S,3S,5S)-5-hydroxy-2-(4-phenylpiperazine-1-carbonyl)piperidine-1,3-dicarboxylic acid

(2S,3S,5S)-5-hydroxy-2-(4-phenylpiperazine-1-carbonyl)piperidine-1,3-dicarboxylic acid (PubChem CID 68649380) has the molecular formula C18H23N3O6 and a molecular weight of 377.40 g/mol. Its IUPAC name is (2S,3S,5S)-5-hydroxy-2-(4-phenylpiperazine-1-carbonyl)piperidine-1,3-dicarboxylic acid.

Molecular Properties

Compound Name(2S,3S,5S)-5-hydroxy-2-(4-phenylpiperazine-1-carbonyl)piperidine-1,3-dicarboxylic acid
PubChem CID68649380
Molecular FormulaC18H23N3O6
Molecular Weight377.40 g/mol
Exact Mass377.16
IUPAC Name(2S,3S,5S)-5-hydroxy-2-(4-phenylpiperazine-1-carbonyl)piperidine-1,3-dicarboxylic acid
SMILESO=C(O)[C@H]1C[C@H](O)CN(C(=O)O)[C@@H]1C(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C18H23N3O6/c22-13-10-14(17(24)25)15(21(11-13)18(26)27)16(23)20-8-6-19(7-9-20)12-4-2-1-3-5-12/h1-5,13-15,22H,6-11H2,(H,24,25)(H,26,27)/t13-,14-,15-/m0/s1
InChIKeySUKCLOQCNRWWNA-KKUMJFAQSA-N
XLogP0.15
TPSA121.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 50.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,3S)-3-(hydroxycarbamoyl)-2-(4-phenylpiperazine-1-carbonyl)-5-(pyrrolidine-1-carbonyloxy)piperidine-1-carboxylic acid
CID 87530277
(2S,3S,5S)-3-(hydroxycarbamoyl)-2-(4-phenylpiperazine-1-carbonyl)-5-(piperidine-1-carbonyloxy)piperidine-1-carboxylic acid
CID 87530082
(6S,7S)-7-(hydroxycarbamoyl)-2-methyl-6-(4-phenylpiperazine-1-carbonyl)-5-azaspiro[2.5]octane-5-carboxylic acid
CID 87078370
[2-(4-phenylpiperazine-1-carbonyl)cyclopropyl]-piperidin-1-ylmethanone
CID 109132218
2-(4-phenylpiperazine-1-carbonyl)cyclohexane-1-carboxylic acid
CID 2933500
(2S,3S,5S)-5-(3-chloro-4-fluorophenoxy)-3-(hydroxycarbamoyl)-2-(4-phenylpiperazine-1-carbonyl)piperidine-1-carboxylic acid
CID 87530356
(2S,3S,5S)-3-(hydroxycarbamoyl)-5-[(4-methyl-2-pyridinyl)oxy]-2-(4-phenylpiperazine-1-carbonyl)piperidine-1-carboxylic acid
CID 87530114
(2-hydroxycyclopentyl)-(4-phenylpiperazin-1-yl)methanone
CID 110013572
(1R,5R)-3-(4-phenylpiperazine-1-carbonyl)bicyclo[3.3.1]nonan-9-one
CID 50985760
2-[4-(4-hydroxyphenyl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 60952583
(6S,7S)-5-methoxycarbonyl-6-(4-phenylpiperazine-1-carbonyl)-5-azaspiro[2.5]octane-7-carboxylic acid
CID 123855703
(2-aminocyclohexyl)-(4-phenylpiperazin-1-yl)methanone
CID 64818303

Frequently Asked Questions

What is the IUPAC name of (2S,3S,5S)-5-hydroxy-2-(4-phenylpiperazine-1-carbonyl)piperidine-1,3-dicarboxylic acid?
The IUPAC name of (2S,3S,5S)-5-hydroxy-2-(4-phenylpiperazine-1-carbonyl)piperidine-1,3-dicarboxylic acid (CID 68649380) is (2S,3S,5S)-5-hydroxy-2-(4-phenylpiperazine-1-carbonyl)piperidine-1,3-dicarboxylic acid.
What is the SMILES notation for (2S,3S,5S)-5-hydroxy-2-(4-phenylpiperazine-1-carbonyl)piperidine-1,3-dicarboxylic acid?
The canonical SMILES for (2S,3S,5S)-5-hydroxy-2-(4-phenylpiperazine-1-carbonyl)piperidine-1,3-dicarboxylic acid is O=C(O)[C@H]1C[C@H](O)CN(C(=O)O)[C@@H]1C(=O)N1CCN(c2ccccc2)CC1.
What is the InChIKey of (2S,3S,5S)-5-hydroxy-2-(4-phenylpiperazine-1-carbonyl)piperidine-1,3-dicarboxylic acid?
The InChIKey is SUKCLOQCNRWWNA-KKUMJFAQSA-N. The full InChI is InChI=1S/C18H23N3O6/c22-13-10-14(17(24)25)15(21(11-13)18(26)27)16(23)20-8-6-19(7-9-20)12-4-2-1-3-5-12/h1-5,13-15,22H,6-11H2,(H,24,25)(H,26,27)/t13-,14-,15-/m0/s1.
What are the key properties of (2S,3S,5S)-5-hydroxy-2-(4-phenylpiperazine-1-carbonyl)piperidine-1,3-dicarboxylic acid?
(2S,3S,5S)-5-hydroxy-2-(4-phenylpiperazine-1-carbonyl)piperidine-1,3-dicarboxylic acid has a molecular weight of 377.40 g/mol, XLogP of 0.15, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,5S)-5-hydroxy-2-(4-phenylpiperazine-1-carbonyl)piperidine-1,3-dicarboxylic acid is sourced from PubChem (CID 68649380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).