ethyl 1-(3-chloro-2-hydroxypropyl)piperidine-2-carboxylate

C11H20ClNO3 — CID 112561825

IUPACethyl 1-(3-chloro-2-hydroxypropyl)piperidine-2-carboxylate
SMILESCCOC(=O)C1CCCCN1CC(O)CCl
InChIInChI=1S/C11H20ClNO3/c1-2-16-11(15)10-5-3-4-6-13(10)8-9(14)7-12/h9-10,14H,2-8H2,1H3
InChIKeyNKIRYYNRBAJTQU-UHFFFAOYSA-N
MW249.74 g/mol
LogP1.00
Rot. Bonds5

About ethyl 1-(3-chloro-2-hydroxypropyl)piperidine-2-carboxylate

ethyl 1-(3-chloro-2-hydroxypropyl)piperidine-2-carboxylate (PubChem CID 112561825) has the molecular formula C11H20ClNO3 and a molecular weight of 249.74 g/mol. Its IUPAC name is ethyl 1-(3-chloro-2-hydroxypropyl)piperidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-chloro-2-hydroxypropyl)piperidine-2-carboxylate
PubChem CID112561825
Molecular FormulaC11H20ClNO3
Molecular Weight249.74 g/mol
Exact Mass249.11
IUPAC Nameethyl 1-(3-chloro-2-hydroxypropyl)piperidine-2-carboxylate
SMILESCCOC(=O)C1CCCCN1CC(O)CCl
InChIInChI=1S/C11H20ClNO3/c1-2-16-11(15)10-5-3-4-6-13(10)8-9(14)7-12/h9-10,14H,2-8H2,1H3
InChIKeyNKIRYYNRBAJTQU-UHFFFAOYSA-N
XLogP1.00
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.74
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-Chloroacetyl) 1-methylpiperidine-2-carboxylate
CID 87670835
Tert-butyl 1-(2-hydroxyethyl)piperidine-2-carboxylate
CID 91125949
propan-2-yl (2R)-1-methylpiperidine-2-carboxylate
CID 170033497
propan-2-yl (2R)-1-propan-2-ylpiperidine-2-carboxylate
CID 170121999
propan-2-yl (2R)-1-ethylpiperidine-2-carboxylate
CID 170122231
propan-2-yl (2R)-1-(2-propan-2-yloxyethyl)piperidine-2-carboxylate
CID 171763220
propan-2-yl (2S)-1-(2-propan-2-yloxyethyl)piperidine-2-carboxylate
CID 171763285
2-Morpholin-4-ylhexanoic acid;hydrochloride
CID 177277660
Propan-2-yl 1-methylpiperidine-2-carboxylate
CID 17911583
Ethyl 1-(3-chloropropanoyl)piperidine-2-carboxylate
CID 43648312
1-(2-Propan-2-yloxyethyl)piperidine-2-carboxylic acid
CID 61485256
Ethyl 1-(2-propan-2-yloxyethyl)piperidine-2-carboxylate
CID 78915039

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-chloro-2-hydroxypropyl)piperidine-2-carboxylate?
The IUPAC name of ethyl 1-(3-chloro-2-hydroxypropyl)piperidine-2-carboxylate (CID 112561825) is ethyl 1-(3-chloro-2-hydroxypropyl)piperidine-2-carboxylate.
What is the SMILES notation for ethyl 1-(3-chloro-2-hydroxypropyl)piperidine-2-carboxylate?
The canonical SMILES for ethyl 1-(3-chloro-2-hydroxypropyl)piperidine-2-carboxylate is CCOC(=O)C1CCCCN1CC(O)CCl.
What is the InChIKey of ethyl 1-(3-chloro-2-hydroxypropyl)piperidine-2-carboxylate?
The InChIKey is NKIRYYNRBAJTQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20ClNO3/c1-2-16-11(15)10-5-3-4-6-13(10)8-9(14)7-12/h9-10,14H,2-8H2,1H3.
What are the key properties of ethyl 1-(3-chloro-2-hydroxypropyl)piperidine-2-carboxylate?
ethyl 1-(3-chloro-2-hydroxypropyl)piperidine-2-carboxylate has a molecular weight of 249.74 g/mol, XLogP of 1.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-chloro-2-hydroxypropyl)piperidine-2-carboxylate is sourced from PubChem (CID 112561825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).