2-[4-(oxan-4-ylmethylcarbamoyl)piperazin-1-yl]propanoic acid

C14H25N3O4 — CID 63707581

IUPAC2-[4-(oxan-4-ylmethylcarbamoyl)piperazin-1-yl]propanoic acid
SMILESCC(C(=O)O)N1CCN(C(=O)NCC2CCOCC2)CC1
InChIInChI=1S/C14H25N3O4/c1-11(13(18)19)16-4-6-17(7-5-16)14(20)15-10-12-2-8-21-9-3-12/h11-12H,2-10H2,1H3,(H,15,20)(H,18,19)
InChIKeyOBFHKEQUBUDJJZ-UHFFFAOYSA-N
MW299.37 g/mol
LogP0.21
Rot. Bonds4

About 2-[4-(oxan-4-ylmethylcarbamoyl)piperazin-1-yl]propanoic acid

2-[4-(oxan-4-ylmethylcarbamoyl)piperazin-1-yl]propanoic acid (PubChem CID 63707581) has the molecular formula C14H25N3O4 and a molecular weight of 299.37 g/mol. Its IUPAC name is 2-[4-(oxan-4-ylmethylcarbamoyl)piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[4-(oxan-4-ylmethylcarbamoyl)piperazin-1-yl]propanoic acid
PubChem CID63707581
Molecular FormulaC14H25N3O4
Molecular Weight299.37 g/mol
Exact Mass299.18
IUPAC Name2-[4-(oxan-4-ylmethylcarbamoyl)piperazin-1-yl]propanoic acid
SMILESCC(C(=O)O)N1CCN(C(=O)NCC2CCOCC2)CC1
InChIInChI=1S/C14H25N3O4/c1-11(13(18)19)16-4-6-17(7-5-16)14(20)15-10-12-2-8-21-9-3-12/h11-12H,2-10H2,1H3,(H,15,20)(H,18,19)
InChIKeyOBFHKEQUBUDJJZ-UHFFFAOYSA-N
XLogP0.21
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[(3-methylcyclopentyl)methylcarbamoyl]piperazin-1-yl]propanoic acid
CID 107414464
methyl 4-(oxan-4-ylmethylcarbamoyl)piperazine-1-carboxylate
CID 108913044
2-[4-(thian-2-ylmethylcarbamoyl)piperazin-1-yl]propanoic acid
CID 80609252
2-[4-(2-methylbutylcarbamoyl)piperazin-1-yl]propanoic acid
CID 62693120
2-[4-(2-methylsulfanylethylcarbamoyl)piperazin-1-yl]propanoic acid
CID 63960354
N-(oxan-4-ylmethyl)-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 108912953
4-methylsulfonyl-N-[[(3S)-oxolan-3-yl]methyl]piperazine-1-carboxamide
CID 94124307
2-[16-(1-carboxyethyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]propanoic acid
CID 15241477
4-(morpholine-4-carbonyl)-N-(piperidin-4-ylmethyl)piperazine-1-carboxamide
CID 167899614
2-methyl-1-(oxan-4-ylmethylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 79383290
ethane;4-methyl-N-[(1-methylpiperidin-4-yl)methyl]piperazine-1-carboxamide
CID 144702610
2-(4-methoxycarbonylpiperazin-1-yl)propanoic acid
CID 62309651

Frequently Asked Questions

What is the IUPAC name of 2-[4-(oxan-4-ylmethylcarbamoyl)piperazin-1-yl]propanoic acid?
The IUPAC name of 2-[4-(oxan-4-ylmethylcarbamoyl)piperazin-1-yl]propanoic acid (CID 63707581) is 2-[4-(oxan-4-ylmethylcarbamoyl)piperazin-1-yl]propanoic acid.
What is the SMILES notation for 2-[4-(oxan-4-ylmethylcarbamoyl)piperazin-1-yl]propanoic acid?
The canonical SMILES for 2-[4-(oxan-4-ylmethylcarbamoyl)piperazin-1-yl]propanoic acid is CC(C(=O)O)N1CCN(C(=O)NCC2CCOCC2)CC1.
What is the InChIKey of 2-[4-(oxan-4-ylmethylcarbamoyl)piperazin-1-yl]propanoic acid?
The InChIKey is OBFHKEQUBUDJJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O4/c1-11(13(18)19)16-4-6-17(7-5-16)14(20)15-10-12-2-8-21-9-3-12/h11-12H,2-10H2,1H3,(H,15,20)(H,18,19).
What are the key properties of 2-[4-(oxan-4-ylmethylcarbamoyl)piperazin-1-yl]propanoic acid?
2-[4-(oxan-4-ylmethylcarbamoyl)piperazin-1-yl]propanoic acid has a molecular weight of 299.37 g/mol, XLogP of 0.21, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(oxan-4-ylmethylcarbamoyl)piperazin-1-yl]propanoic acid is sourced from PubChem (CID 63707581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).