methyl (2S)-2-[1-[(4-chlorothiophen-2-yl)methyl]piperidin-4-yl]-2-hydroxyacetate

C13H18ClNO3S — CID 129403207

IUPACmethyl (2S)-2-[1-[(4-chlorothiophen-2-yl)methyl]piperidin-4-yl]-2-hydroxyacetate
SMILESCOC(=O)[C@@H](O)C1CCN(Cc2cc(Cl)cs2)CC1
InChIInChI=1S/C13H18ClNO3S/c1-18-13(17)12(16)9-2-4-15(5-3-9)7-11-6-10(14)8-19-11/h6,8-9,12,16H,2-5,7H2,1H3/t12-/m0/s1
InChIKeyWWGVLUHWPKQNQD-LBPRGKRZSA-N
MW303.81 g/mol
LogP2.15
Rot. Bonds4

About methyl (2S)-2-[1-[(4-chlorothiophen-2-yl)methyl]piperidin-4-yl]-2-hydroxyacetate

methyl (2S)-2-[1-[(4-chlorothiophen-2-yl)methyl]piperidin-4-yl]-2-hydroxyacetate (PubChem CID 129403207) has the molecular formula C13H18ClNO3S and a molecular weight of 303.81 g/mol. Its IUPAC name is methyl (2S)-2-[1-[(4-chlorothiophen-2-yl)methyl]piperidin-4-yl]-2-hydroxyacetate.

Molecular Properties

Compound Namemethyl (2S)-2-[1-[(4-chlorothiophen-2-yl)methyl]piperidin-4-yl]-2-hydroxyacetate
PubChem CID129403207
Molecular FormulaC13H18ClNO3S
Molecular Weight303.81 g/mol
Exact Mass303.07
IUPAC Namemethyl (2S)-2-[1-[(4-chlorothiophen-2-yl)methyl]piperidin-4-yl]-2-hydroxyacetate
SMILESCOC(=O)[C@@H](O)C1CCN(Cc2cc(Cl)cs2)CC1
InChIInChI=1S/C13H18ClNO3S/c1-18-13(17)12(16)9-2-4-15(5-3-9)7-11-6-10(14)8-19-11/h6,8-9,12,16H,2-5,7H2,1H3/t12-/m0/s1
InChIKeyWWGVLUHWPKQNQD-LBPRGKRZSA-N
XLogP2.15
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.81
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-hydroxy-2-[1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]acetate
CID 75431209
methyl (2R)-2-[1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]piperidin-4-yl]-2-hydroxyacetate
CID 97238863
1-[4-[(4-chlorothiophen-2-yl)methyl]piperazin-1-yl]ethanone
CID 163356375
methyl (2R)-2-[1-[(5-bromofuran-2-yl)methyl]piperidin-4-yl]-2-hydroxyacetate
CID 99833623
methyl (2S)-2-[1-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-2-hydroxyacetate
CID 97151809
2-[1-[(4-chlorothiophen-2-yl)methyl]piperidin-4-yl]-N-methylethanamine;hydrochloride
CID 120843473
3-[1-[(4-chlorothiophen-2-yl)methyl]piperidin-4-yl]oxypropan-1-amine
CID 79733104
methyl 2-[1-[(6-cyclopropylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]piperidin-4-yl]-2-hydroxyacetate
CID 75497441
1-[(4-chlorothiophen-2-yl)methyl]-3-methylpiperidin-4-amine;hydrochloride
CID 120840724
methyl (2S)-2-[1-[(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]piperidin-4-yl]-2-hydroxyacetate
CID 97151812
methyl (2S)-2-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-2-hydroxyacetate
CID 97151826
5-[[4-[(R)-hydroxy(phenyl)methyl]piperidin-1-yl]methyl]thiophene-3-carboxamide
CID 124725495

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[1-[(4-chlorothiophen-2-yl)methyl]piperidin-4-yl]-2-hydroxyacetate?
The IUPAC name of methyl (2S)-2-[1-[(4-chlorothiophen-2-yl)methyl]piperidin-4-yl]-2-hydroxyacetate (CID 129403207) is methyl (2S)-2-[1-[(4-chlorothiophen-2-yl)methyl]piperidin-4-yl]-2-hydroxyacetate.
What is the SMILES notation for methyl (2S)-2-[1-[(4-chlorothiophen-2-yl)methyl]piperidin-4-yl]-2-hydroxyacetate?
The canonical SMILES for methyl (2S)-2-[1-[(4-chlorothiophen-2-yl)methyl]piperidin-4-yl]-2-hydroxyacetate is COC(=O)[C@@H](O)C1CCN(Cc2cc(Cl)cs2)CC1.
What is the InChIKey of methyl (2S)-2-[1-[(4-chlorothiophen-2-yl)methyl]piperidin-4-yl]-2-hydroxyacetate?
The InChIKey is WWGVLUHWPKQNQD-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H18ClNO3S/c1-18-13(17)12(16)9-2-4-15(5-3-9)7-11-6-10(14)8-19-11/h6,8-9,12,16H,2-5,7H2,1H3/t12-/m0/s1.
What are the key properties of methyl (2S)-2-[1-[(4-chlorothiophen-2-yl)methyl]piperidin-4-yl]-2-hydroxyacetate?
methyl (2S)-2-[1-[(4-chlorothiophen-2-yl)methyl]piperidin-4-yl]-2-hydroxyacetate has a molecular weight of 303.81 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[1-[(4-chlorothiophen-2-yl)methyl]piperidin-4-yl]-2-hydroxyacetate is sourced from PubChem (CID 129403207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).