3-[1-(1-chloroethyl)piperidin-4-yl]propanoic acid

C10H18ClNO2 — CID 89105983

IUPAC3-[1-(1-chloroethyl)piperidin-4-yl]propanoic acid
SMILESCC(Cl)N1CCC(CCC(=O)O)CC1
InChIInChI=1S/C10H18ClNO2/c1-8(11)12-6-4-9(5-7-12)2-3-10(13)14/h8-9H,2-7H2,1H3,(H,13,14)
InChIKeyVPFYLGJLAINDMM-UHFFFAOYSA-N
MW219.71 g/mol
LogP2.15
Rot. Bonds4

About 3-[1-(1-chloroethyl)piperidin-4-yl]propanoic acid

3-[1-(1-chloroethyl)piperidin-4-yl]propanoic acid (PubChem CID 89105983) has the molecular formula C10H18ClNO2 and a molecular weight of 219.71 g/mol. Its IUPAC name is 3-[1-(1-chloroethyl)piperidin-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(1-chloroethyl)piperidin-4-yl]propanoic acid
PubChem CID89105983
Molecular FormulaC10H18ClNO2
Molecular Weight219.71 g/mol
Exact Mass219.10
IUPAC Name3-[1-(1-chloroethyl)piperidin-4-yl]propanoic acid
SMILESCC(Cl)N1CCC(CCC(=O)O)CC1
InChIInChI=1S/C10H18ClNO2/c1-8(11)12-6-4-9(5-7-12)2-3-10(13)14/h8-9H,2-7H2,1H3,(H,13,14)
InChIKeyVPFYLGJLAINDMM-UHFFFAOYSA-N
XLogP2.15
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.71
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

3-[1-(1-cyclohexylethyl)piperidin-4-yl]propanoic acid
CID 65062735
3-[1-[1-(carbamoylamino)-1-oxopropan-2-yl]piperidin-4-yl]propanoic acid
CID 62216175
3-(1-propan-2-ylsulfonylpiperidin-4-yl)propanoic acid
CID 62217499
3-[1-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]piperidin-4-yl]propanoic acid
CID 62216173
3-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]propanoic acid
CID 65059979
3-[4-(2-carboxyethyl)cyclohexyl]propanoic acid
CID 18679127
3-[1-[1-(4-hydroxyphenyl)propan-2-yl]piperidin-4-yl]propanoic acid
CID 115496186
[1-[[4-(2-carboxyethyl)piperidine-1-carbonyl]amino]-2-methylpropylidene]azanium
CID 163537220
3-[1-(2-methoxypropanoyl)piperidin-4-yl]propanoic acid
CID 112568653
3-[1-[1-(2-methylpyrazol-3-yl)ethyl]piperidin-4-yl]propanoic acid
CID 106758943
4-(4-butylpiperidin-1-yl)pentanoic acid
CID 174440246
3-[1-[ethyl(propan-2-yl)carbamoyl]piperidin-4-yl]propanoic acid
CID 62217609

Frequently Asked Questions

What is the IUPAC name of 3-[1-(1-chloroethyl)piperidin-4-yl]propanoic acid?
The IUPAC name of 3-[1-(1-chloroethyl)piperidin-4-yl]propanoic acid (CID 89105983) is 3-[1-(1-chloroethyl)piperidin-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-(1-chloroethyl)piperidin-4-yl]propanoic acid?
The canonical SMILES for 3-[1-(1-chloroethyl)piperidin-4-yl]propanoic acid is CC(Cl)N1CCC(CCC(=O)O)CC1.
What is the InChIKey of 3-[1-(1-chloroethyl)piperidin-4-yl]propanoic acid?
The InChIKey is VPFYLGJLAINDMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18ClNO2/c1-8(11)12-6-4-9(5-7-12)2-3-10(13)14/h8-9H,2-7H2,1H3,(H,13,14).
What are the key properties of 3-[1-(1-chloroethyl)piperidin-4-yl]propanoic acid?
3-[1-(1-chloroethyl)piperidin-4-yl]propanoic acid has a molecular weight of 219.71 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(1-chloroethyl)piperidin-4-yl]propanoic acid is sourced from PubChem (CID 89105983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).