3-[[4-(1-hydroxyethyl)piperidine-1-carbonyl]-methylamino]propanoic acid

C12H22N2O4 — CID 106836785

IUPAC3-[[4-(1-hydroxyethyl)piperidine-1-carbonyl]-methylamino]propanoic acid
SMILESCC(O)C1CCN(C(=O)N(C)CCC(=O)O)CC1
InChIInChI=1S/C12H22N2O4/c1-9(15)10-3-7-14(8-4-10)12(18)13(2)6-5-11(16)17/h9-10,15H,3-8H2,1-2H3,(H,16,17)
InChIKeyDPMVUFVJPGKBBR-UHFFFAOYSA-N
MW258.32 g/mol
LogP0.61
Rot. Bonds4

About 3-[[4-(1-hydroxyethyl)piperidine-1-carbonyl]-methylamino]propanoic acid

3-[[4-(1-hydroxyethyl)piperidine-1-carbonyl]-methylamino]propanoic acid (PubChem CID 106836785) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is 3-[[4-(1-hydroxyethyl)piperidine-1-carbonyl]-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[4-(1-hydroxyethyl)piperidine-1-carbonyl]-methylamino]propanoic acid
PubChem CID106836785
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Name3-[[4-(1-hydroxyethyl)piperidine-1-carbonyl]-methylamino]propanoic acid
SMILESCC(O)C1CCN(C(=O)N(C)CCC(=O)O)CC1
InChIInChI=1S/C12H22N2O4/c1-9(15)10-3-7-14(8-4-10)12(18)13(2)6-5-11(16)17/h9-10,15H,3-8H2,1-2H3,(H,16,17)
InChIKeyDPMVUFVJPGKBBR-UHFFFAOYSA-N
XLogP0.61
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(4-methoxypiperidine-1-carbonyl)-methylamino]propanoic acid
CID 61199548
3-[[4-(1-hydroxyethyl)piperidin-1-yl]sulfonyl-methylamino]propanoic acid
CID 106835695
7-[[4-(1-hydroxyethyl)piperidine-1-carbonyl]amino]heptanoic acid
CID 106836825
2-[4-[(1S)-1-hydroxyethyl]piperidin-1-yl]-2-oxoacetic acid
CID 124680668
bis[4-(1-hydroxyethyl)piperidin-1-yl]methanone
CID 175316755
3-[(3,4-dimethylpyrrolidine-1-carbonyl)-methylamino]propanoic acid
CID 79181416
2-[1-[methyl-[3-(methylamino)-3-oxopropyl]carbamoyl]piperidin-4-yl]acetic acid
CID 106917160
3-[methyl-(3-piperidin-1-ylpyrrolidine-1-carbonyl)amino]propanoic acid
CID 63548492
1-[4-(1-hydroxyethyl)piperidin-1-yl]-2-(methylamino)ethanone
CID 103810252
(2S)-2-[[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]amino]pentanedioic acid
CID 103942887
3-[[4-(1-hydroxyethyl)piperidine-1-carbonyl]amino]-4-methylpentanoic acid
CID 106836851
4-[(4-methoxypiperidine-1-carbonyl)-methylamino]butanoic acid
CID 43373246

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(1-hydroxyethyl)piperidine-1-carbonyl]-methylamino]propanoic acid?
The IUPAC name of 3-[[4-(1-hydroxyethyl)piperidine-1-carbonyl]-methylamino]propanoic acid (CID 106836785) is 3-[[4-(1-hydroxyethyl)piperidine-1-carbonyl]-methylamino]propanoic acid.
What is the SMILES notation for 3-[[4-(1-hydroxyethyl)piperidine-1-carbonyl]-methylamino]propanoic acid?
The canonical SMILES for 3-[[4-(1-hydroxyethyl)piperidine-1-carbonyl]-methylamino]propanoic acid is CC(O)C1CCN(C(=O)N(C)CCC(=O)O)CC1.
What is the InChIKey of 3-[[4-(1-hydroxyethyl)piperidine-1-carbonyl]-methylamino]propanoic acid?
The InChIKey is DPMVUFVJPGKBBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4/c1-9(15)10-3-7-14(8-4-10)12(18)13(2)6-5-11(16)17/h9-10,15H,3-8H2,1-2H3,(H,16,17).
What are the key properties of 3-[[4-(1-hydroxyethyl)piperidine-1-carbonyl]-methylamino]propanoic acid?
3-[[4-(1-hydroxyethyl)piperidine-1-carbonyl]-methylamino]propanoic acid has a molecular weight of 258.32 g/mol, XLogP of 0.61, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(1-hydroxyethyl)piperidine-1-carbonyl]-methylamino]propanoic acid is sourced from PubChem (CID 106836785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).