(3S)-1-[4-(2-hydroxyethyl)piperazine-1-carbonyl]piperidine-3-carboxylic acid

C13H23N3O4 — CID 81125571

IUPAC(3S)-1-[4-(2-hydroxyethyl)piperazine-1-carbonyl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCCN(C(=O)N2CCN(CCO)CC2)C1
InChIInChI=1S/C13H23N3O4/c17-9-8-14-4-6-15(7-5-14)13(20)16-3-1-2-11(10-16)12(18)19/h11,17H,1-10H2,(H,18,19)/t11-/m0/s1
InChIKeyVSBOKVZOVAAQOI-NSHDSACASA-N
MW285.34 g/mol
LogP-0.49
Rot. Bonds3

About (3S)-1-[4-(2-hydroxyethyl)piperazine-1-carbonyl]piperidine-3-carboxylic acid

(3S)-1-[4-(2-hydroxyethyl)piperazine-1-carbonyl]piperidine-3-carboxylic acid (PubChem CID 81125571) has the molecular formula C13H23N3O4 and a molecular weight of 285.34 g/mol. Its IUPAC name is (3S)-1-[4-(2-hydroxyethyl)piperazine-1-carbonyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[4-(2-hydroxyethyl)piperazine-1-carbonyl]piperidine-3-carboxylic acid
PubChem CID81125571
Molecular FormulaC13H23N3O4
Molecular Weight285.34 g/mol
Exact Mass285.17
IUPAC Name(3S)-1-[4-(2-hydroxyethyl)piperazine-1-carbonyl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCCN(C(=O)N2CCN(CCO)CC2)C1
InChIInChI=1S/C13H23N3O4/c17-9-8-14-4-6-15(7-5-14)13(20)16-3-1-2-11(10-16)12(18)19/h11,17H,1-10H2,(H,18,19)/t11-/m0/s1
InChIKeyVSBOKVZOVAAQOI-NSHDSACASA-N
XLogP-0.49
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 5-0.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(cyclopropylmethyl)piperazine-1-carbonyl]piperidine-3-carboxylic acid
CID 61442764
[4-(2-hydroxyethyl)piperazin-1-yl]-(3-methylpiperidin-1-yl)methanone
CID 79160343
1-[1-(pyrrolidine-1-carbonyl)piperidine-3-carbonyl]piperidine-3-carboxylic acid
CID 119136251
1-[4-(2-hydroxyethyl)piperazine-1-carbonyl]azepane-2-carboxylic acid
CID 64562334
(3S)-1-[3-(2-hydroxyethyl)piperidine-1-carbonyl]piperidine-3-carboxylic acid
CID 107228221
(2R)-1-[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]pyrrolidine-2-carboxylic acid
CID 107223995
(3S)-1-[2-(2-hydroxyethyl)piperidine-1-carbonyl]piperidine-3-carboxylic acid
CID 81126149
(3S)-1-(4-aminopiperidine-1-carbonyl)piperidine-3-carboxylic acid
CID 81125729
1-(4-methylsulfanylpiperazine-1-carbonyl)piperidine-3-carboxylic acid
CID 123306117
(3R)-1-(3,4-dihydroxypyrrolidine-1-carbonyl)piperidine-3-carboxylic acid
CID 106670650
cycloheptyl-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 63309624
1-(4-methylazepane-1-carbonyl)piperidine-3-carboxylic acid
CID 63627410

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[4-(2-hydroxyethyl)piperazine-1-carbonyl]piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[4-(2-hydroxyethyl)piperazine-1-carbonyl]piperidine-3-carboxylic acid (CID 81125571) is (3S)-1-[4-(2-hydroxyethyl)piperazine-1-carbonyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[4-(2-hydroxyethyl)piperazine-1-carbonyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[4-(2-hydroxyethyl)piperazine-1-carbonyl]piperidine-3-carboxylic acid is O=C(O)[C@H]1CCCN(C(=O)N2CCN(CCO)CC2)C1.
What is the InChIKey of (3S)-1-[4-(2-hydroxyethyl)piperazine-1-carbonyl]piperidine-3-carboxylic acid?
The InChIKey is VSBOKVZOVAAQOI-NSHDSACASA-N. The full InChI is InChI=1S/C13H23N3O4/c17-9-8-14-4-6-15(7-5-14)13(20)16-3-1-2-11(10-16)12(18)19/h11,17H,1-10H2,(H,18,19)/t11-/m0/s1.
What are the key properties of (3S)-1-[4-(2-hydroxyethyl)piperazine-1-carbonyl]piperidine-3-carboxylic acid?
(3S)-1-[4-(2-hydroxyethyl)piperazine-1-carbonyl]piperidine-3-carboxylic acid has a molecular weight of 285.34 g/mol, XLogP of -0.49, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[4-(2-hydroxyethyl)piperazine-1-carbonyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 81125571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).