methyl 1-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]pyrrolidine-3-carboxylate

C15H18ClNO3S — CID 112733586

IUPACmethyl 1-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CCN(C(=O)CSCc2cccc(Cl)c2)C1
InChIInChI=1S/C15H18ClNO3S/c1-20-15(19)12-5-6-17(8-12)14(18)10-21-9-11-3-2-4-13(16)7-11/h2-4,7,12H,5-6,8-10H2,1H3
InChIKeyCTSGNNUDJXHLLE-UHFFFAOYSA-N
MW327.83 g/mol
LogP2.59
Rot. Bonds5

About methyl 1-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]pyrrolidine-3-carboxylate

methyl 1-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]pyrrolidine-3-carboxylate (PubChem CID 112733586) has the molecular formula C15H18ClNO3S and a molecular weight of 327.83 g/mol. Its IUPAC name is methyl 1-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]pyrrolidine-3-carboxylate
PubChem CID112733586
Molecular FormulaC15H18ClNO3S
Molecular Weight327.83 g/mol
Exact Mass327.07
IUPAC Namemethyl 1-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CCN(C(=O)CSCc2cccc(Cl)c2)C1
InChIInChI=1S/C15H18ClNO3S/c1-20-15(19)12-5-6-17(8-12)14(18)10-21-9-11-3-2-4-13(16)7-11/h2-4,7,12H,5-6,8-10H2,1H3
InChIKeyCTSGNNUDJXHLLE-UHFFFAOYSA-N
XLogP2.59
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.83
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-1-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]piperidine-3-carboxylic acid
CID 81127577
2-[(3-chlorophenyl)methylsulfanyl]-1-[3-(methylamino)piperidin-1-yl]ethanone
CID 119488406
methyl 1-(2-benzylsulfanylacetyl)piperidine-3-carboxylate
CID 78918834
2-[(3-chlorophenyl)methylsulfanyl]-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]ethanone
CID 115775312
2-[(3-chlorophenyl)methylsulfanyl]-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]ethanone
CID 78778947
N-[1-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]piperidin-4-yl]cyclopropanecarboxamide
CID 46461940
methyl 1-[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]pyrrolidine-3-carboxylate
CID 112733684
N-(2-aminoethyl)-1-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]piperidine-3-carboxamide
CID 119479747
methyl 1-[2-(2,5-dichlorophenyl)sulfanylacetyl]pyrrolidine-3-carboxylate
CID 112733616
methyl 1-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]piperidine-4-carboxylate
CID 94038330
1-[2-[(3-methylphenyl)methylsulfanyl]acetyl]pyrrolidine-3-carboxylic acid
CID 63032493
1-[3-(1-aminoethyl)piperidin-1-yl]-2-[(3-chlorophenyl)methylsulfanyl]ethanone;hydrochloride
CID 119593293

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]pyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]pyrrolidine-3-carboxylate (CID 112733586) is methyl 1-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]pyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]pyrrolidine-3-carboxylate is COC(=O)C1CCN(C(=O)CSCc2cccc(Cl)c2)C1.
What is the InChIKey of methyl 1-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]pyrrolidine-3-carboxylate?
The InChIKey is CTSGNNUDJXHLLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO3S/c1-20-15(19)12-5-6-17(8-12)14(18)10-21-9-11-3-2-4-13(16)7-11/h2-4,7,12H,5-6,8-10H2,1H3.
What are the key properties of methyl 1-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]pyrrolidine-3-carboxylate?
methyl 1-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]pyrrolidine-3-carboxylate has a molecular weight of 327.83 g/mol, XLogP of 2.59, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 112733586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).