3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]propanoic acid

C13H23N3O3 — CID 163537221

IUPAC3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]propanoic acid
SMILESCC(C)C(N)=NC(=O)N1CCC(CCC(=O)O)CC1
InChIInChI=1S/C13H23N3O3/c1-9(2)12(14)15-13(19)16-7-5-10(6-8-16)3-4-11(17)18/h9-10H,3-8H2,1-2H3,(H,17,18)(H2,14,15,19)
InChIKeyDYADEVBUPCABIA-UHFFFAOYSA-N
MW269.34 g/mol
LogP1.70
Rot. Bonds4

About 3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]propanoic acid

3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]propanoic acid (PubChem CID 163537221) has the molecular formula C13H23N3O3 and a molecular weight of 269.34 g/mol. Its IUPAC name is 3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]propanoic acid
PubChem CID163537221
Molecular FormulaC13H23N3O3
Molecular Weight269.34 g/mol
Exact Mass269.17
IUPAC Name3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]propanoic acid
SMILESCC(C)C(N)=NC(=O)N1CCC(CCC(=O)O)CC1
InChIInChI=1S/C13H23N3O3/c1-9(2)12(14)15-13(19)16-7-5-10(6-8-16)3-4-11(17)18/h9-10H,3-8H2,1-2H3,(H,17,18)(H2,14,15,19)
InChIKeyDYADEVBUPCABIA-UHFFFAOYSA-N
XLogP1.70
TPSA95.99 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-(1-Carbamoylpiperidin-4-yl)propanoic acid
CID 62218186
3-[1-[(1-Amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]butanoic acid
CID 123439132
3-[1-[(Z)-(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]propanoic acid
CID 144285388
[1-[[4-(2-Carboxyethyl)piperidine-1-carbonyl]amino]-2-methylpropylidene]azanium
CID 163537220
3-(1-Carbamoylpiperidin-4-yl)-2-methylpropanoic acid
CID 84080277

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]propanoic acid?
The IUPAC name of 3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]propanoic acid (CID 163537221) is 3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]propanoic acid?
The canonical SMILES for 3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]propanoic acid is CC(C)C(N)=NC(=O)N1CCC(CCC(=O)O)CC1.
What is the InChIKey of 3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]propanoic acid?
The InChIKey is DYADEVBUPCABIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O3/c1-9(2)12(14)15-13(19)16-7-5-10(6-8-16)3-4-11(17)18/h9-10H,3-8H2,1-2H3,(H,17,18)(H2,14,15,19).
What are the key properties of 3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]propanoic acid?
3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]propanoic acid has a molecular weight of 269.34 g/mol, XLogP of 1.70, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]propanoic acid is sourced from PubChem (CID 163537221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).