3-(1,3-dioxolan-2-yl)propyl piperidine-4-carboxylate;4-formylbenzoic acid;hydrochloride

C20H28ClNO7 — CID 90198193

IUPAC3-(1,3-dioxolan-2-yl)propyl piperidine-4-carboxylate;4-formylbenzoic acid;hydrochloride
SMILESCl.O=C(OCCCC1OCCO1)C1CCNCC1.O=Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C12H21NO4.C8H6O3.ClH/c14-12(10-3-5-13-6-4-10)17-7-1-2-11-15-8-9-16-11;9-5-6-1-3-7(4-2-6)8(10)11;/h10-11,13H,1-9H2;1-5H,(H,10,11);1H
InChIKeySSDHBGLPUHQZFS-UHFFFAOYSA-N
MW429.90 g/mol
LogP2.30
Rot. Bonds7

About 3-(1,3-dioxolan-2-yl)propyl piperidine-4-carboxylate;4-formylbenzoic acid;hydrochloride

3-(1,3-dioxolan-2-yl)propyl piperidine-4-carboxylate;4-formylbenzoic acid;hydrochloride (PubChem CID 90198193) has the molecular formula C20H28ClNO7 and a molecular weight of 429.90 g/mol. Its IUPAC name is 3-(1,3-dioxolan-2-yl)propyl piperidine-4-carboxylate;4-formylbenzoic acid;hydrochloride.

Molecular Properties

Compound Name3-(1,3-dioxolan-2-yl)propyl piperidine-4-carboxylate;4-formylbenzoic acid;hydrochloride
PubChem CID90198193
Molecular FormulaC20H28ClNO7
Molecular Weight429.90 g/mol
Exact Mass429.16
IUPAC Name3-(1,3-dioxolan-2-yl)propyl piperidine-4-carboxylate;4-formylbenzoic acid;hydrochloride
SMILESCl.O=C(OCCCC1OCCO1)C1CCNCC1.O=Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C12H21NO4.C8H6O3.ClH/c14-12(10-3-5-13-6-4-10)17-7-1-2-11-15-8-9-16-11;9-5-6-1-3-7(4-2-6)8(10)11;/h10-11,13H,1-9H2;1-5H,(H,10,11);1H
InChIKeySSDHBGLPUHQZFS-UHFFFAOYSA-N
XLogP2.30
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.90
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dioxolan-2-yl)propyl piperidine-4-carboxylate;4-formylbenzoic acid;hydrochloride?
The IUPAC name of 3-(1,3-dioxolan-2-yl)propyl piperidine-4-carboxylate;4-formylbenzoic acid;hydrochloride (CID 90198193) is 3-(1,3-dioxolan-2-yl)propyl piperidine-4-carboxylate;4-formylbenzoic acid;hydrochloride.
What is the SMILES notation for 3-(1,3-dioxolan-2-yl)propyl piperidine-4-carboxylate;4-formylbenzoic acid;hydrochloride?
The canonical SMILES for 3-(1,3-dioxolan-2-yl)propyl piperidine-4-carboxylate;4-formylbenzoic acid;hydrochloride is Cl.O=C(OCCCC1OCCO1)C1CCNCC1.O=Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 3-(1,3-dioxolan-2-yl)propyl piperidine-4-carboxylate;4-formylbenzoic acid;hydrochloride?
The InChIKey is SSDHBGLPUHQZFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4.C8H6O3.ClH/c14-12(10-3-5-13-6-4-10)17-7-1-2-11-15-8-9-16-11;9-5-6-1-3-7(4-2-6)8(10)11;/h10-11,13H,1-9H2;1-5H,(H,10,11);1H.
What are the key properties of 3-(1,3-dioxolan-2-yl)propyl piperidine-4-carboxylate;4-formylbenzoic acid;hydrochloride?
3-(1,3-dioxolan-2-yl)propyl piperidine-4-carboxylate;4-formylbenzoic acid;hydrochloride has a molecular weight of 429.90 g/mol, XLogP of 2.30, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dioxolan-2-yl)propyl piperidine-4-carboxylate;4-formylbenzoic acid;hydrochloride is sourced from PubChem (CID 90198193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).