ethyl (3S)-3-(chloromethyl)piperidine-1-carboxylate

C9H16ClNO2 — CID 124705532

IUPACethyl (3S)-3-(chloromethyl)piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC[C@H](CCl)C1
InChIInChI=1S/C9H16ClNO2/c1-2-13-9(12)11-5-3-4-8(6-10)7-11/h8H,2-7H2,1H3/t8-/m1/s1
InChIKeyIPJSPXJEGGJFHG-MRVPVSSYSA-N
MW205.68 g/mol
LogP2.09
Rot. Bonds2

About ethyl (3S)-3-(chloromethyl)piperidine-1-carboxylate

ethyl (3S)-3-(chloromethyl)piperidine-1-carboxylate (PubChem CID 124705532) has the molecular formula C9H16ClNO2 and a molecular weight of 205.68 g/mol. Its IUPAC name is ethyl (3S)-3-(chloromethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-3-(chloromethyl)piperidine-1-carboxylate
PubChem CID124705532
Molecular FormulaC9H16ClNO2
Molecular Weight205.68 g/mol
Exact Mass205.09
IUPAC Nameethyl (3S)-3-(chloromethyl)piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC[C@H](CCl)C1
InChIInChI=1S/C9H16ClNO2/c1-2-13-9(12)11-5-3-4-8(6-10)7-11/h8H,2-7H2,1H3/t8-/m1/s1
InChIKeyIPJSPXJEGGJFHG-MRVPVSSYSA-N
XLogP2.09
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.68
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-aminopiperidine-1-carboxylate
CID 10103615
ethyl (3R)-3-(cyanomethyl)piperidine-1-carboxylate
CID 135397207
ethyl (3R)-3-(piperazin-1-ylmethyl)piperidine-1-carboxylate
CID 94830781
1-[3-(chloromethyl)piperidin-1-yl]-2-(3-ethoxycyclobutyl)ethanone
CID 103166602
ethyl 3-(dimethylamino)piperidine-1-carboxylate
CID 63862577
ethyl 3-[(3-methylphenoxy)methyl]piperidine-1-carboxylate
CID 110638519
butyl (3S)-3-(hydroxymethyl)piperidine-1-carboxylate
CID 95473768
ethyl azetidine-1-carboxylate
CID 14088501
ethyl 3-(2-bromoacetyl)piperidine-1-carboxylate
CID 20814354
ethyl 2-[3-(aminomethyl)piperidin-1-yl]-2-oxoacetate
CID 117126470
ethyl 4-[(3S)-1-methylpiperidine-3-carbonyl]piperazine-1-carboxylate
CID 96588659
ethyl azacycloundecane-1-carboxylate
CID 67670496

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-(chloromethyl)piperidine-1-carboxylate?
The IUPAC name of ethyl (3S)-3-(chloromethyl)piperidine-1-carboxylate (CID 124705532) is ethyl (3S)-3-(chloromethyl)piperidine-1-carboxylate.
What is the SMILES notation for ethyl (3S)-3-(chloromethyl)piperidine-1-carboxylate?
The canonical SMILES for ethyl (3S)-3-(chloromethyl)piperidine-1-carboxylate is CCOC(=O)N1CCC[C@H](CCl)C1.
What is the InChIKey of ethyl (3S)-3-(chloromethyl)piperidine-1-carboxylate?
The InChIKey is IPJSPXJEGGJFHG-MRVPVSSYSA-N. The full InChI is InChI=1S/C9H16ClNO2/c1-2-13-9(12)11-5-3-4-8(6-10)7-11/h8H,2-7H2,1H3/t8-/m1/s1.
What are the key properties of ethyl (3S)-3-(chloromethyl)piperidine-1-carboxylate?
ethyl (3S)-3-(chloromethyl)piperidine-1-carboxylate has a molecular weight of 205.68 g/mol, XLogP of 2.09, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-(chloromethyl)piperidine-1-carboxylate is sourced from PubChem (CID 124705532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).