methyl 2-[[3-(pyrrolidine-3-carbonylamino)phenyl]methylsulfanyl]acetate

C15H20N2O3S — CID 119775567

IUPACmethyl 2-[[3-(pyrrolidine-3-carbonylamino)phenyl]methylsulfanyl]acetate
SMILESCOC(=O)CSCc1cccc(NC(=O)C2CCNC2)c1
InChIInChI=1S/C15H20N2O3S/c1-20-14(18)10-21-9-11-3-2-4-13(7-11)17-15(19)12-5-6-16-8-12/h2-4,7,12,16H,5-6,8-10H2,1H3,(H,17,19)
InChIKeyWGMVPYJOXGPKFG-UHFFFAOYSA-N
MW308.40 g/mol
LogP1.64
Rot. Bonds6

About methyl 2-[[3-(pyrrolidine-3-carbonylamino)phenyl]methylsulfanyl]acetate

methyl 2-[[3-(pyrrolidine-3-carbonylamino)phenyl]methylsulfanyl]acetate (PubChem CID 119775567) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is methyl 2-[[3-(pyrrolidine-3-carbonylamino)phenyl]methylsulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[3-(pyrrolidine-3-carbonylamino)phenyl]methylsulfanyl]acetate
PubChem CID119775567
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Namemethyl 2-[[3-(pyrrolidine-3-carbonylamino)phenyl]methylsulfanyl]acetate
SMILESCOC(=O)CSCc1cccc(NC(=O)C2CCNC2)c1
InChIInChI=1S/C15H20N2O3S/c1-20-14(18)10-21-9-11-3-2-4-13(7-11)17-15(19)12-5-6-16-8-12/h2-4,7,12,16H,5-6,8-10H2,1H3,(H,17,19)
InChIKeyWGMVPYJOXGPKFG-UHFFFAOYSA-N
XLogP1.64
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[[3-(piperidine-3-carbonylamino)phenyl]methylsulfanyl]acetate;hydrochloride
CID 119318862
methyl 2-[[3-[(3-aminocyclopentanecarbonyl)amino]phenyl]methylsulfanyl]acetate
CID 119775531
(3S)-N-[3-(methoxymethyl)phenyl]piperidine-3-carboxamide
CID 81123662
N-[3-(propan-2-yloxymethyl)phenyl]pyrrolidine-3-carboxamide;hydrochloride
CID 119753972
N-[3-(diethylaminomethyl)phenyl]pyrrolidine-3-carboxamide
CID 63005422
N-[3-[(4-methoxyphenyl)methoxymethyl]phenyl]pyrrolidine-3-carboxamide;hydrochloride
CID 119754328
methyl 2-[[3-[[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]amino]phenyl]methylsulfanyl]acetate;hydrochloride
CID 120931269
methyl 2-[[3-[(3-aminobicyclo[2.2.1]heptane-2-carbonyl)amino]phenyl]methylsulfanyl]acetate;hydrochloride
CID 119775532
N-[3-(2-methoxyethylsulfinylmethyl)phenyl]pyrrolidine-3-carboxamide;hydrochloride
CID 119790066
N-(3-chlorophenyl)pyrrolidine-3-carboxamide
CID 63006640
N-[3-(cyclopropylmethoxymethyl)phenyl]pyrrolidine-3-carboxamide;hydrochloride
CID 119754032
4-[[3-[(2-methoxy-2-oxoethyl)sulfanylmethyl]phenyl]carbamoylamino]cyclohexane-1-carboxylic acid
CID 122079391

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-(pyrrolidine-3-carbonylamino)phenyl]methylsulfanyl]acetate?
The IUPAC name of methyl 2-[[3-(pyrrolidine-3-carbonylamino)phenyl]methylsulfanyl]acetate (CID 119775567) is methyl 2-[[3-(pyrrolidine-3-carbonylamino)phenyl]methylsulfanyl]acetate.
What is the SMILES notation for methyl 2-[[3-(pyrrolidine-3-carbonylamino)phenyl]methylsulfanyl]acetate?
The canonical SMILES for methyl 2-[[3-(pyrrolidine-3-carbonylamino)phenyl]methylsulfanyl]acetate is COC(=O)CSCc1cccc(NC(=O)C2CCNC2)c1.
What is the InChIKey of methyl 2-[[3-(pyrrolidine-3-carbonylamino)phenyl]methylsulfanyl]acetate?
The InChIKey is WGMVPYJOXGPKFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3S/c1-20-14(18)10-21-9-11-3-2-4-13(7-11)17-15(19)12-5-6-16-8-12/h2-4,7,12,16H,5-6,8-10H2,1H3,(H,17,19).
What are the key properties of methyl 2-[[3-(pyrrolidine-3-carbonylamino)phenyl]methylsulfanyl]acetate?
methyl 2-[[3-(pyrrolidine-3-carbonylamino)phenyl]methylsulfanyl]acetate has a molecular weight of 308.40 g/mol, XLogP of 1.64, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-(pyrrolidine-3-carbonylamino)phenyl]methylsulfanyl]acetate is sourced from PubChem (CID 119775567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).