4-[[(3S)-1-(2-hydroxyethyl)piperidin-3-yl]methyl]piperazine-1-carboxylic acid

C13H25N3O3 — CID 68703994

IUPAC4-[[(3S)-1-(2-hydroxyethyl)piperidin-3-yl]methyl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(C[C@@H]2CCCN(CCO)C2)CC1
InChIInChI=1S/C13H25N3O3/c17-9-8-14-3-1-2-12(10-14)11-15-4-6-16(7-5-15)13(18)19/h12,17H,1-11H2,(H,18,19)/t12-/m1/s1
InChIKeyJOCLFYQJQBGTOP-GFCCVEGCSA-N
MW271.36 g/mol
LogP-0.01
Rot. Bonds4

About 4-[[(3S)-1-(2-hydroxyethyl)piperidin-3-yl]methyl]piperazine-1-carboxylic acid

4-[[(3S)-1-(2-hydroxyethyl)piperidin-3-yl]methyl]piperazine-1-carboxylic acid (PubChem CID 68703994) has the molecular formula C13H25N3O3 and a molecular weight of 271.36 g/mol. Its IUPAC name is 4-[[(3S)-1-(2-hydroxyethyl)piperidin-3-yl]methyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[(3S)-1-(2-hydroxyethyl)piperidin-3-yl]methyl]piperazine-1-carboxylic acid
PubChem CID68703994
Molecular FormulaC13H25N3O3
Molecular Weight271.36 g/mol
Exact Mass271.19
IUPAC Name4-[[(3S)-1-(2-hydroxyethyl)piperidin-3-yl]methyl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(C[C@@H]2CCCN(CCO)C2)CC1
InChIInChI=1S/C13H25N3O3/c17-9-8-14-3-1-2-12(10-14)11-15-4-6-16(7-5-15)13(18)19/h12,17H,1-11H2,(H,18,19)/t12-/m1/s1
InChIKeyJOCLFYQJQBGTOP-GFCCVEGCSA-N
XLogP-0.01
TPSA67.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 5-0.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[(3R)-1-(3-amino-3-oxopropyl)piperidin-3-yl]methyl]piperazine-1-carboxylic acid
CID 68709746
4-[[1-(2-amino-2-oxoethyl)piperidin-3-yl]methyl]piperazine-1-carboxylic acid
CID 68708073
4-[(1-cyclopropylpiperidin-3-yl)methyl]piperazine-1-carboxylic acid
CID 68705249
4-[(3S)-3-(azepan-1-ylmethyl)piperidin-1-yl]butanoic acid
CID 129379773
2-[4-(cyclobutylmethyl)piperazin-1-yl]ethanol
CID 65462860
4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methyl]piperazine-1-carboxylic acid
CID 90816538
3-(piperazin-1-ylmethyl)piperidine-1-carboxylic acid
CID 68707014
2-amino-1-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]ethanone
CID 119859709
2-(3-aminopiperidin-1-yl)ethanol
CID 61296854
(3R)-3-(2-hydroxyethyl)piperidine-1-carboxylic acid
CID 69075758
5-[3-(hydroxymethyl)piperidin-1-yl]pentan-1-ol
CID 62229344
(2R)-1-[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]pyrrolidine-2-carboxylic acid
CID 107223995

Frequently Asked Questions

What is the IUPAC name of 4-[[(3S)-1-(2-hydroxyethyl)piperidin-3-yl]methyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[[(3S)-1-(2-hydroxyethyl)piperidin-3-yl]methyl]piperazine-1-carboxylic acid (CID 68703994) is 4-[[(3S)-1-(2-hydroxyethyl)piperidin-3-yl]methyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[[(3S)-1-(2-hydroxyethyl)piperidin-3-yl]methyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[[(3S)-1-(2-hydroxyethyl)piperidin-3-yl]methyl]piperazine-1-carboxylic acid is O=C(O)N1CCN(C[C@@H]2CCCN(CCO)C2)CC1.
What is the InChIKey of 4-[[(3S)-1-(2-hydroxyethyl)piperidin-3-yl]methyl]piperazine-1-carboxylic acid?
The InChIKey is JOCLFYQJQBGTOP-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H25N3O3/c17-9-8-14-3-1-2-12(10-14)11-15-4-6-16(7-5-15)13(18)19/h12,17H,1-11H2,(H,18,19)/t12-/m1/s1.
What are the key properties of 4-[[(3S)-1-(2-hydroxyethyl)piperidin-3-yl]methyl]piperazine-1-carboxylic acid?
4-[[(3S)-1-(2-hydroxyethyl)piperidin-3-yl]methyl]piperazine-1-carboxylic acid has a molecular weight of 271.36 g/mol, XLogP of -0.01, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S)-1-(2-hydroxyethyl)piperidin-3-yl]methyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 68703994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).