ethyl (3S)-1-[2-(3-chlorophenoxy)ethyl]piperidine-3-carboxylate

C16H22ClNO3 — CID 27186879

IUPACethyl (3S)-1-[2-(3-chlorophenoxy)ethyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(CCOc2cccc(Cl)c2)C1
InChIInChI=1S/C16H22ClNO3/c1-2-20-16(19)13-5-4-8-18(12-13)9-10-21-15-7-3-6-14(17)11-15/h3,6-7,11,13H,2,4-5,8-10,12H2,1H3/t13-/m0/s1
InChIKeyRUWMUXXNXCJJRO-ZDUSSCGKSA-N
MW311.81 g/mol
LogP2.99
Rot. Bonds6

About ethyl (3S)-1-[2-(3-chlorophenoxy)ethyl]piperidine-3-carboxylate

ethyl (3S)-1-[2-(3-chlorophenoxy)ethyl]piperidine-3-carboxylate (PubChem CID 27186879) has the molecular formula C16H22ClNO3 and a molecular weight of 311.81 g/mol. Its IUPAC name is ethyl (3S)-1-[2-(3-chlorophenoxy)ethyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-[2-(3-chlorophenoxy)ethyl]piperidine-3-carboxylate
PubChem CID27186879
Molecular FormulaC16H22ClNO3
Molecular Weight311.81 g/mol
Exact Mass311.13
IUPAC Nameethyl (3S)-1-[2-(3-chlorophenoxy)ethyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(CCOc2cccc(Cl)c2)C1
InChIInChI=1S/C16H22ClNO3/c1-2-20-16(19)13-5-4-8-18(12-13)9-10-21-15-7-3-6-14(17)11-15/h3,6-7,11,13H,2,4-5,8-10,12H2,1H3/t13-/m0/s1
InChIKeyRUWMUXXNXCJJRO-ZDUSSCGKSA-N
XLogP2.99
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.81
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1-[2-(4-methylphenoxy)ethyl]piperidine-3-carboxylate
CID 6459024
ethyl 1-[2-(4-prop-2-enoxyphenoxy)ethyl]piperidine-3-carboxylate;hydrochloride
CID 6460264
ethyl 1-[2-(4-chlorophenoxy)ethyl]piperidine-4-carboxylate
CID 27186861
ethyl (3R)-1-[3-(4-phenylmethoxyphenoxy)propyl]piperidine-3-carboxylate
CID 40800660
ethyl 1-[(4-chlorophenyl)methyl]piperidine-3-carboxylate
CID 2838484
ethyl (3S)-1-[[3-(3-chlorophenyl)-1-methylpyrazol-4-yl]methyl]piperidine-3-carboxylate
CID 42384150
ethyl (3R)-1-[2-[2-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethoxy]ethyl]piperidine-3-carboxylate
CID 10928578
ethyl (3S)-1-(2-phenylethyl)piperidine-3-carboxylate
CID 783175
1-[3-(3-chlorophenoxy)propyl]piperidin-3-ol
CID 110908224
ethyl (3S)-1-propylpiperidine-3-carboxylate
CID 51669174
1-[2-(3-bromophenoxy)ethyl]piperidine-3-carboxylic acid
CID 43440742
ethyl 1-[2-(4-chloro-2-methylphenoxy)ethyl]piperidine-4-carboxylate
CID 6458009

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[2-(3-chlorophenoxy)ethyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-[2-(3-chlorophenoxy)ethyl]piperidine-3-carboxylate (CID 27186879) is ethyl (3S)-1-[2-(3-chlorophenoxy)ethyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-[2-(3-chlorophenoxy)ethyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-[2-(3-chlorophenoxy)ethyl]piperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(CCOc2cccc(Cl)c2)C1.
What is the InChIKey of ethyl (3S)-1-[2-(3-chlorophenoxy)ethyl]piperidine-3-carboxylate?
The InChIKey is RUWMUXXNXCJJRO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H22ClNO3/c1-2-20-16(19)13-5-4-8-18(12-13)9-10-21-15-7-3-6-14(17)11-15/h3,6-7,11,13H,2,4-5,8-10,12H2,1H3/t13-/m0/s1.
What are the key properties of ethyl (3S)-1-[2-(3-chlorophenoxy)ethyl]piperidine-3-carboxylate?
ethyl (3S)-1-[2-(3-chlorophenoxy)ethyl]piperidine-3-carboxylate has a molecular weight of 311.81 g/mol, XLogP of 2.99, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-[2-(3-chlorophenoxy)ethyl]piperidine-3-carboxylate is sourced from PubChem (CID 27186879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).