4-(1-chloroethoxycarbonyloxy)piperidine-1-carboxylic acid

C9H14ClNO5 — CID 174211543

IUPAC4-(1-chloroethoxycarbonyloxy)piperidine-1-carboxylic acid
SMILESCC(Cl)OC(=O)OC1CCN(C(=O)O)CC1
InChIInChI=1S/C9H14ClNO5/c1-6(10)15-9(14)16-7-2-4-11(5-3-7)8(12)13/h6-7H,2-5H2,1H3,(H,12,13)
InChIKeyNGCXZQYIOJEVDI-UHFFFAOYSA-N
MW251.67 g/mol
LogP1.87
Rot. Bonds2

About 4-(1-chloroethoxycarbonyloxy)piperidine-1-carboxylic acid

4-(1-chloroethoxycarbonyloxy)piperidine-1-carboxylic acid (PubChem CID 174211543) has the molecular formula C9H14ClNO5 and a molecular weight of 251.67 g/mol. Its IUPAC name is 4-(1-chloroethoxycarbonyloxy)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-(1-chloroethoxycarbonyloxy)piperidine-1-carboxylic acid
PubChem CID174211543
Molecular FormulaC9H14ClNO5
Molecular Weight251.67 g/mol
Exact Mass251.06
IUPAC Name4-(1-chloroethoxycarbonyloxy)piperidine-1-carboxylic acid
SMILESCC(Cl)OC(=O)OC1CCN(C(=O)O)CC1
InChIInChI=1S/C9H14ClNO5/c1-6(10)15-9(14)16-7-2-4-11(5-3-7)8(12)13/h6-7H,2-5H2,1H3,(H,12,13)
InChIKeyNGCXZQYIOJEVDI-UHFFFAOYSA-N
XLogP1.87
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.67
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1-chloroethoxycarbonyloxy)piperidine-1-carboxylic acid?
The IUPAC name of 4-(1-chloroethoxycarbonyloxy)piperidine-1-carboxylic acid (CID 174211543) is 4-(1-chloroethoxycarbonyloxy)piperidine-1-carboxylic acid.
What is the SMILES notation for 4-(1-chloroethoxycarbonyloxy)piperidine-1-carboxylic acid?
The canonical SMILES for 4-(1-chloroethoxycarbonyloxy)piperidine-1-carboxylic acid is CC(Cl)OC(=O)OC1CCN(C(=O)O)CC1.
What is the InChIKey of 4-(1-chloroethoxycarbonyloxy)piperidine-1-carboxylic acid?
The InChIKey is NGCXZQYIOJEVDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClNO5/c1-6(10)15-9(14)16-7-2-4-11(5-3-7)8(12)13/h6-7H,2-5H2,1H3,(H,12,13).
What are the key properties of 4-(1-chloroethoxycarbonyloxy)piperidine-1-carboxylic acid?
4-(1-chloroethoxycarbonyloxy)piperidine-1-carboxylic acid has a molecular weight of 251.67 g/mol, XLogP of 1.87, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-chloroethoxycarbonyloxy)piperidine-1-carboxylic acid is sourced from PubChem (CID 174211543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).