ethyl (3S)-1-[(5-chlorothiophen-2-yl)methyl]piperidine-3-carboxylate

C13H18ClNO2S — CID 81339175

IUPACethyl (3S)-1-[(5-chlorothiophen-2-yl)methyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(Cc2ccc(Cl)s2)C1
InChIInChI=1S/C13H18ClNO2S/c1-2-17-13(16)10-4-3-7-15(8-10)9-11-5-6-12(14)18-11/h5-6,10H,2-4,7-9H2,1H3/t10-/m0/s1
InChIKeyRAAIVOUJZGLQCQ-JTQLQIEISA-N
MW287.81 g/mol
LogP3.18
Rot. Bonds4

About ethyl (3S)-1-[(5-chlorothiophen-2-yl)methyl]piperidine-3-carboxylate

ethyl (3S)-1-[(5-chlorothiophen-2-yl)methyl]piperidine-3-carboxylate (PubChem CID 81339175) has the molecular formula C13H18ClNO2S and a molecular weight of 287.81 g/mol. Its IUPAC name is ethyl (3S)-1-[(5-chlorothiophen-2-yl)methyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-[(5-chlorothiophen-2-yl)methyl]piperidine-3-carboxylate
PubChem CID81339175
Molecular FormulaC13H18ClNO2S
Molecular Weight287.81 g/mol
Exact Mass287.07
IUPAC Nameethyl (3S)-1-[(5-chlorothiophen-2-yl)methyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(Cc2ccc(Cl)s2)C1
InChIInChI=1S/C13H18ClNO2S/c1-2-17-13(16)10-4-3-7-15(8-10)9-11-5-6-12(14)18-11/h5-6,10H,2-4,7-9H2,1H3/t10-/m0/s1
InChIKeyRAAIVOUJZGLQCQ-JTQLQIEISA-N
XLogP3.18
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.81
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1-[(5-bromothiophen-2-yl)methyl]piperidine-3-carboxylate
CID 2838657
1-[1-[(5-chlorothiophen-2-yl)methyl]piperidin-3-yl]ethanone
CID 63844771
ethyl (3S)-1-[(2-chloro-1,3-thiazol-5-yl)methyl]piperidine-3-carboxylate
CID 81339167
ethyl 1-[(4-chlorophenyl)methyl]piperidine-3-carboxylate
CID 2838484
ethyl (3R)-1-[(4-hydroxyphenyl)methyl]piperidine-3-carboxylate
CID 764762
ethyl (3R)-1-[(2,6-dichloro-3-pyridinyl)methyl]piperidine-3-carboxylate
CID 106995037
ethyl 1-[(4-morpholin-4-ylphenyl)methyl]piperidine-3-carboxylate
CID 75385964
ethyl 1-[[4-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylate
CID 2838402
ethyl (3R)-1-[(4-cyanophenyl)methyl]piperidine-3-carboxylate
CID 40800844
ethyl 4-[(5-chlorothiophen-2-yl)methyl]piperazine-1-carboxylate
CID 11748243
ethyl (3S)-1-[(5-bromo-1,3-thiazol-2-yl)methyl]piperidine-3-carboxylate
CID 129350627
1-[(5-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid
CID 4044656

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[(5-chlorothiophen-2-yl)methyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-[(5-chlorothiophen-2-yl)methyl]piperidine-3-carboxylate (CID 81339175) is ethyl (3S)-1-[(5-chlorothiophen-2-yl)methyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-[(5-chlorothiophen-2-yl)methyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-[(5-chlorothiophen-2-yl)methyl]piperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(Cc2ccc(Cl)s2)C1.
What is the InChIKey of ethyl (3S)-1-[(5-chlorothiophen-2-yl)methyl]piperidine-3-carboxylate?
The InChIKey is RAAIVOUJZGLQCQ-JTQLQIEISA-N. The full InChI is InChI=1S/C13H18ClNO2S/c1-2-17-13(16)10-4-3-7-15(8-10)9-11-5-6-12(14)18-11/h5-6,10H,2-4,7-9H2,1H3/t10-/m0/s1.
What are the key properties of ethyl (3S)-1-[(5-chlorothiophen-2-yl)methyl]piperidine-3-carboxylate?
ethyl (3S)-1-[(5-chlorothiophen-2-yl)methyl]piperidine-3-carboxylate has a molecular weight of 287.81 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-[(5-chlorothiophen-2-yl)methyl]piperidine-3-carboxylate is sourced from PubChem (CID 81339175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).