3-[1-[1-cyanopropan-2-yl(methyl)carbamoyl]piperidin-2-yl]propanoic acid

C14H23N3O3 — CID 63228578

IUPAC3-[1-[1-cyanopropan-2-yl(methyl)carbamoyl]piperidin-2-yl]propanoic acid
SMILESCC(CC#N)N(C)C(=O)N1CCCCC1CCC(=O)O
InChIInChI=1S/C14H23N3O3/c1-11(8-9-15)16(2)14(20)17-10-4-3-5-12(17)6-7-13(18)19/h11-12H,3-8,10H2,1-2H3,(H,18,19)
InChIKeyCDTRQBCGHKZIHY-UHFFFAOYSA-N
MW281.36 g/mol
LogP2.06
Rot. Bonds5

About 3-[1-[1-cyanopropan-2-yl(methyl)carbamoyl]piperidin-2-yl]propanoic acid

3-[1-[1-cyanopropan-2-yl(methyl)carbamoyl]piperidin-2-yl]propanoic acid (PubChem CID 63228578) has the molecular formula C14H23N3O3 and a molecular weight of 281.36 g/mol. Its IUPAC name is 3-[1-[1-cyanopropan-2-yl(methyl)carbamoyl]piperidin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[1-cyanopropan-2-yl(methyl)carbamoyl]piperidin-2-yl]propanoic acid
PubChem CID63228578
Molecular FormulaC14H23N3O3
Molecular Weight281.36 g/mol
Exact Mass281.17
IUPAC Name3-[1-[1-cyanopropan-2-yl(methyl)carbamoyl]piperidin-2-yl]propanoic acid
SMILESCC(CC#N)N(C)C(=O)N1CCCCC1CCC(=O)O
InChIInChI=1S/C14H23N3O3/c1-11(8-9-15)16(2)14(20)17-10-4-3-5-12(17)6-7-13(18)19/h11-12H,3-8,10H2,1-2H3,(H,18,19)
InChIKeyCDTRQBCGHKZIHY-UHFFFAOYSA-N
XLogP2.06
TPSA84.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[1-[methyl(pentan-3-yl)carbamoyl]piperidin-2-yl]propanoic acid
CID 62218106
3-[1-[2-methylpropyl(propan-2-yl)carbamoyl]piperidin-2-yl]propanoic acid
CID 62212214
3-[methyl-(2-propylpiperidine-1-carbonyl)amino]propanoic acid
CID 83055352
3-[1-[2-(cyanomethylsulfanyl)acetyl]piperidin-2-yl]propanoic acid
CID 62216603
3-[1-(3-amino-2-methylpropanoyl)piperidin-2-yl]propanoic acid
CID 62668947
2-[(2-ethylpiperidine-1-carbonyl)-methylamino]propanoic acid
CID 62637552
3-[1-(3-ethylpentan-2-ylcarbamoyl)piperidin-2-yl]propanoic acid
CID 63843411
2-[1-[1-hydroxypropan-2-yl(methyl)carbamoyl]pyrrolidin-2-yl]acetic acid
CID 104552989
3-[ethyl-(2-propylpiperidine-1-carbonyl)amino]propanoic acid
CID 83056051
3-[1-(2-methylsulfanylacetyl)piperidin-2-yl]propanoic acid
CID 62217465
3-(1-octanoylpiperidin-2-yl)propanoic acid
CID 62216598
3-[1-(2-ethoxyacetyl)piperidin-2-yl]propanoic acid
CID 62217281

Frequently Asked Questions

What is the IUPAC name of 3-[1-[1-cyanopropan-2-yl(methyl)carbamoyl]piperidin-2-yl]propanoic acid?
The IUPAC name of 3-[1-[1-cyanopropan-2-yl(methyl)carbamoyl]piperidin-2-yl]propanoic acid (CID 63228578) is 3-[1-[1-cyanopropan-2-yl(methyl)carbamoyl]piperidin-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-[1-cyanopropan-2-yl(methyl)carbamoyl]piperidin-2-yl]propanoic acid?
The canonical SMILES for 3-[1-[1-cyanopropan-2-yl(methyl)carbamoyl]piperidin-2-yl]propanoic acid is CC(CC#N)N(C)C(=O)N1CCCCC1CCC(=O)O.
What is the InChIKey of 3-[1-[1-cyanopropan-2-yl(methyl)carbamoyl]piperidin-2-yl]propanoic acid?
The InChIKey is CDTRQBCGHKZIHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3/c1-11(8-9-15)16(2)14(20)17-10-4-3-5-12(17)6-7-13(18)19/h11-12H,3-8,10H2,1-2H3,(H,18,19).
What are the key properties of 3-[1-[1-cyanopropan-2-yl(methyl)carbamoyl]piperidin-2-yl]propanoic acid?
3-[1-[1-cyanopropan-2-yl(methyl)carbamoyl]piperidin-2-yl]propanoic acid has a molecular weight of 281.36 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[1-cyanopropan-2-yl(methyl)carbamoyl]piperidin-2-yl]propanoic acid is sourced from PubChem (CID 63228578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).