methyl (2S)-2-(2-chlorophenyl)-2-(2-hydroxy-2-methyl-3-methylsulfanylpyrrolidin-1-yl)acetate

C15H20ClNO3S — CID 129157074

IUPACmethyl (2S)-2-(2-chlorophenyl)-2-(2-hydroxy-2-methyl-3-methylsulfanylpyrrolidin-1-yl)acetate
SMILESCOC(=O)[C@H](c1ccccc1Cl)N1CCC(SC)C1(C)O
InChIInChI=1S/C15H20ClNO3S/c1-15(19)12(21-3)8-9-17(15)13(14(18)20-2)10-6-4-5-7-11(10)16/h4-7,12-13,19H,8-9H2,1-3H3/t12?,13-,15?/m0/s1
InChIKeyQKVSBPXPGHENJI-OWYJLGKBSA-N
MW329.85 g/mol
LogP2.70
Rot. Bonds4

About methyl (2S)-2-(2-chlorophenyl)-2-(2-hydroxy-2-methyl-3-methylsulfanylpyrrolidin-1-yl)acetate

methyl (2S)-2-(2-chlorophenyl)-2-(2-hydroxy-2-methyl-3-methylsulfanylpyrrolidin-1-yl)acetate (PubChem CID 129157074) has the molecular formula C15H20ClNO3S and a molecular weight of 329.85 g/mol. Its IUPAC name is methyl (2S)-2-(2-chlorophenyl)-2-(2-hydroxy-2-methyl-3-methylsulfanylpyrrolidin-1-yl)acetate.

Molecular Properties

Compound Namemethyl (2S)-2-(2-chlorophenyl)-2-(2-hydroxy-2-methyl-3-methylsulfanylpyrrolidin-1-yl)acetate
PubChem CID129157074
Molecular FormulaC15H20ClNO3S
Molecular Weight329.85 g/mol
Exact Mass329.09
IUPAC Namemethyl (2S)-2-(2-chlorophenyl)-2-(2-hydroxy-2-methyl-3-methylsulfanylpyrrolidin-1-yl)acetate
SMILESCOC(=O)[C@H](c1ccccc1Cl)N1CCC(SC)C1(C)O
InChIInChI=1S/C15H20ClNO3S/c1-15(19)12(21-3)8-9-17(15)13(14(18)20-2)10-6-4-5-7-11(10)16/h4-7,12-13,19H,8-9H2,1-3H3/t12?,13-,15?/m0/s1
InChIKeyQKVSBPXPGHENJI-OWYJLGKBSA-N
XLogP2.70
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.85
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-(2-chlorophenyl)-2-(4-sulfanylpiperidin-1-yl)acetate;hydrochloride
CID 23000853
methyl (2S)-2-(2-chlorophenyl)-2-[(3Z)-3-(2-oxopropylidene)-4-sulfanylpiperidin-1-yl]acetate
CID 129157138
methyl 2-(2-chlorophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetate
CID 42891094
2-[1-[1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-4-sulfanyl-3,6-dihydro-2H-pyridin-6-yl]acetic acid
CID 175128328
methyl (2S)-2-(2-chlorophenyl)-2-(5-methyl-4-sulfanyl-3,6-dihydro-2H-pyridin-1-yl)acetate
CID 138713974
methyl 2-[4-(butylcarbamoyl)piperidin-1-yl]-2-(2-chlorophenyl)acetate
CID 86984115
methyl (2S)-2-(2-chlorophenyl)-2-(5-ethoxycarbonyloxy-4-sulfanyl-2,3-dihydropyrrol-1-yl)acetate
CID 158850021
dimethyl 2-(2-chlorophenyl)propanedioate
CID 18710443
methyl (2S)-2-(2-chlorophenyl)-2-(4-phthalazin-1-ylpiperazin-1-yl)acetate
CID 95735599
methyl (2S)-2-(2-chlorophenyl)-2-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate
CID 66999171
methyl (2S)-2-(2-chlorophenyl)-2-(3,4,6,7-tetrahydro-2H-thieno[3,2-c]pyridin-5-yl)acetate
CID 70883809
(2Z)-2-[(4S)-4-acetylsulfanyl-1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]piperidin-3-ylidene]acetic acid
CID 122377890

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(2-chlorophenyl)-2-(2-hydroxy-2-methyl-3-methylsulfanylpyrrolidin-1-yl)acetate?
The IUPAC name of methyl (2S)-2-(2-chlorophenyl)-2-(2-hydroxy-2-methyl-3-methylsulfanylpyrrolidin-1-yl)acetate (CID 129157074) is methyl (2S)-2-(2-chlorophenyl)-2-(2-hydroxy-2-methyl-3-methylsulfanylpyrrolidin-1-yl)acetate.
What is the SMILES notation for methyl (2S)-2-(2-chlorophenyl)-2-(2-hydroxy-2-methyl-3-methylsulfanylpyrrolidin-1-yl)acetate?
The canonical SMILES for methyl (2S)-2-(2-chlorophenyl)-2-(2-hydroxy-2-methyl-3-methylsulfanylpyrrolidin-1-yl)acetate is COC(=O)[C@H](c1ccccc1Cl)N1CCC(SC)C1(C)O.
What is the InChIKey of methyl (2S)-2-(2-chlorophenyl)-2-(2-hydroxy-2-methyl-3-methylsulfanylpyrrolidin-1-yl)acetate?
The InChIKey is QKVSBPXPGHENJI-OWYJLGKBSA-N. The full InChI is InChI=1S/C15H20ClNO3S/c1-15(19)12(21-3)8-9-17(15)13(14(18)20-2)10-6-4-5-7-11(10)16/h4-7,12-13,19H,8-9H2,1-3H3/t12?,13-,15?/m0/s1.
What are the key properties of methyl (2S)-2-(2-chlorophenyl)-2-(2-hydroxy-2-methyl-3-methylsulfanylpyrrolidin-1-yl)acetate?
methyl (2S)-2-(2-chlorophenyl)-2-(2-hydroxy-2-methyl-3-methylsulfanylpyrrolidin-1-yl)acetate has a molecular weight of 329.85 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(2-chlorophenyl)-2-(2-hydroxy-2-methyl-3-methylsulfanylpyrrolidin-1-yl)acetate is sourced from PubChem (CID 129157074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).