3-[(1-ethylpiperidin-4-yl)methylcarbamoylamino]-2-hydroxypropanoic acid

C12H23N3O4 — CID 66165512

IUPAC3-[(1-ethylpiperidin-4-yl)methylcarbamoylamino]-2-hydroxypropanoic acid
SMILESCCN1CCC(CNC(=O)NCC(O)C(=O)O)CC1
InChIInChI=1S/C12H23N3O4/c1-2-15-5-3-9(4-6-15)7-13-12(19)14-8-10(16)11(17)18/h9-10,16H,2-8H2,1H3,(H,17,18)(H2,13,14,19)
InChIKeyBXELIASTBLQUOV-UHFFFAOYSA-N
MW273.33 g/mol
LogP-0.54
Rot. Bonds6

About 3-[(1-ethylpiperidin-4-yl)methylcarbamoylamino]-2-hydroxypropanoic acid

3-[(1-ethylpiperidin-4-yl)methylcarbamoylamino]-2-hydroxypropanoic acid (PubChem CID 66165512) has the molecular formula C12H23N3O4 and a molecular weight of 273.33 g/mol. Its IUPAC name is 3-[(1-ethylpiperidin-4-yl)methylcarbamoylamino]-2-hydroxypropanoic acid.

Molecular Properties

Compound Name3-[(1-ethylpiperidin-4-yl)methylcarbamoylamino]-2-hydroxypropanoic acid
PubChem CID66165512
Molecular FormulaC12H23N3O4
Molecular Weight273.33 g/mol
Exact Mass273.17
IUPAC Name3-[(1-ethylpiperidin-4-yl)methylcarbamoylamino]-2-hydroxypropanoic acid
SMILESCCN1CCC(CNC(=O)NCC(O)C(=O)O)CC1
InChIInChI=1S/C12H23N3O4/c1-2-15-5-3-9(4-6-15)7-13-12(19)14-8-10(16)11(17)18/h9-10,16H,2-8H2,1H3,(H,17,18)(H2,13,14,19)
InChIKeyBXELIASTBLQUOV-UHFFFAOYSA-N
XLogP-0.54
TPSA101.90 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 5-0.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(1-ethylpiperidin-4-yl)methylcarbamoylamino]-4-methylpentanoic acid
CID 82014093
(2S)-2-hydroxy-3-[(1-propan-2-ylpyrrolidin-3-yl)methylcarbamoylamino]propanoic acid
CID 107839496
3-[(1-ethylpiperidin-4-yl)methylcarbamoylamino]-2,2-dimethylpropanoic acid
CID 115428663
N-[(1-ethylpiperidin-4-yl)methyl]acetamide
CID 60968762
2-hydroxy-3-(thiolan-3-ylmethylcarbamoylamino)propanoic acid
CID 107297615
1-[2-(1-ethylpiperidin-4-yl)ethyl]-3-(2-hydroxy-3,3-dimethylbutyl)urea
CID 111508190
2-hydroxyethyl N-[(1-ethylpiperidin-4-yl)methyl]carbamate
CID 79348727
4-amino-N-[(1-ethylpiperidin-4-yl)methyl]-2-methylbutanamide
CID 80543737
(2R)-2-amino-N-[(1-ethylpiperidin-4-yl)methyl]-3-methylbutanamide
CID 79012313
(2S)-2-[(1-ethylpyrrolidin-3-yl)methylcarbamoylamino]-3,3-dimethylbutanoic acid
CID 61205851
2-[(1-ethylpyrrolidin-3-yl)methylcarbamoylamino]pentanedioic acid
CID 61205665
2-[1-[(1-ethylpiperidin-4-yl)methylcarbamoylamino]cyclobutyl]acetic acid
CID 79842476

Frequently Asked Questions

What is the IUPAC name of 3-[(1-ethylpiperidin-4-yl)methylcarbamoylamino]-2-hydroxypropanoic acid?
The IUPAC name of 3-[(1-ethylpiperidin-4-yl)methylcarbamoylamino]-2-hydroxypropanoic acid (CID 66165512) is 3-[(1-ethylpiperidin-4-yl)methylcarbamoylamino]-2-hydroxypropanoic acid.
What is the SMILES notation for 3-[(1-ethylpiperidin-4-yl)methylcarbamoylamino]-2-hydroxypropanoic acid?
The canonical SMILES for 3-[(1-ethylpiperidin-4-yl)methylcarbamoylamino]-2-hydroxypropanoic acid is CCN1CCC(CNC(=O)NCC(O)C(=O)O)CC1.
What is the InChIKey of 3-[(1-ethylpiperidin-4-yl)methylcarbamoylamino]-2-hydroxypropanoic acid?
The InChIKey is BXELIASTBLQUOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O4/c1-2-15-5-3-9(4-6-15)7-13-12(19)14-8-10(16)11(17)18/h9-10,16H,2-8H2,1H3,(H,17,18)(H2,13,14,19).
What are the key properties of 3-[(1-ethylpiperidin-4-yl)methylcarbamoylamino]-2-hydroxypropanoic acid?
3-[(1-ethylpiperidin-4-yl)methylcarbamoylamino]-2-hydroxypropanoic acid has a molecular weight of 273.33 g/mol, XLogP of -0.54, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-ethylpiperidin-4-yl)methylcarbamoylamino]-2-hydroxypropanoic acid is sourced from PubChem (CID 66165512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).