benzyl 2-[(5-methylsulfanyl-3-pyridinyl)methylcarbamoyl]pyrrolidine-1-carboxylate

C20H23N3O3S — CID 167279546

IUPACbenzyl 2-[(5-methylsulfanyl-3-pyridinyl)methylcarbamoyl]pyrrolidine-1-carboxylate
SMILESCSc1cncc(CNC(=O)C2CCCN2C(=O)OCc2ccccc2)c1
InChIInChI=1S/C20H23N3O3S/c1-27-17-10-16(11-21-13-17)12-22-19(24)18-8-5-9-23(18)20(25)26-14-15-6-3-2-4-7-15/h2-4,6-7,10-11,13,18H,5,8-9,12,14H2,1H3,(H,22,24)
InChIKeyUPPSFFATIQCJHP-UHFFFAOYSA-N
MW385.49 g/mol
LogP3.22
Rot. Bonds6

About benzyl 2-[(5-methylsulfanyl-3-pyridinyl)methylcarbamoyl]pyrrolidine-1-carboxylate

benzyl 2-[(5-methylsulfanyl-3-pyridinyl)methylcarbamoyl]pyrrolidine-1-carboxylate (PubChem CID 167279546) has the molecular formula C20H23N3O3S and a molecular weight of 385.49 g/mol. Its IUPAC name is benzyl 2-[(5-methylsulfanyl-3-pyridinyl)methylcarbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-[(5-methylsulfanyl-3-pyridinyl)methylcarbamoyl]pyrrolidine-1-carboxylate
PubChem CID167279546
Molecular FormulaC20H23N3O3S
Molecular Weight385.49 g/mol
Exact Mass385.15
IUPAC Namebenzyl 2-[(5-methylsulfanyl-3-pyridinyl)methylcarbamoyl]pyrrolidine-1-carboxylate
SMILESCSc1cncc(CNC(=O)C2CCCN2C(=O)OCc2ccccc2)c1
InChIInChI=1S/C20H23N3O3S/c1-27-17-10-16(11-21-13-17)12-22-19(24)18-8-5-9-23(18)20(25)26-14-15-6-3-2-4-7-15/h2-4,6-7,10-11,13,18H,5,8-9,12,14H2,1H3,(H,22,24)
InChIKeyUPPSFFATIQCJHP-UHFFFAOYSA-N
XLogP3.22
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (2S)-2-(benzylcarbamoyl)pyrrolidine-1-carboxylate
CID 110286155
benzyl (2S)-2-(aminomethylcarbamoyl)pyrrolidine-1-carboxylate
CID 90822117
benzyl (2S)-2-(cyclopentylcarbamoyl)pyrrolidine-1-carboxylate
CID 759070
benzyl 2-(prop-2-enylcarbamoyl)pyrrolidine-1-carboxylate
CID 84576697
benzyl (2S)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate
CID 13118734
methyl (2S)-1-[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 12859190
methyl (2S)-1-[(2R)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 118687273
benzyl 2-[(2-hydroxy-4-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 4087511
benzyl 2-[(1-methoxy-1-oxopropan-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 4092929
benzyl (2S)-2-(4-phenylbutylcarbamoyl)piperidine-1-carboxylate
CID 59893762
benzyl (2R)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate
CID 667614
benzyl 2-[(4-hydroxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 84577175

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(5-methylsulfanyl-3-pyridinyl)methylcarbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl 2-[(5-methylsulfanyl-3-pyridinyl)methylcarbamoyl]pyrrolidine-1-carboxylate (CID 167279546) is benzyl 2-[(5-methylsulfanyl-3-pyridinyl)methylcarbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 2-[(5-methylsulfanyl-3-pyridinyl)methylcarbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 2-[(5-methylsulfanyl-3-pyridinyl)methylcarbamoyl]pyrrolidine-1-carboxylate is CSc1cncc(CNC(=O)C2CCCN2C(=O)OCc2ccccc2)c1.
What is the InChIKey of benzyl 2-[(5-methylsulfanyl-3-pyridinyl)methylcarbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is UPPSFFATIQCJHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3S/c1-27-17-10-16(11-21-13-17)12-22-19(24)18-8-5-9-23(18)20(25)26-14-15-6-3-2-4-7-15/h2-4,6-7,10-11,13,18H,5,8-9,12,14H2,1H3,(H,22,24).
What are the key properties of benzyl 2-[(5-methylsulfanyl-3-pyridinyl)methylcarbamoyl]pyrrolidine-1-carboxylate?
benzyl 2-[(5-methylsulfanyl-3-pyridinyl)methylcarbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 385.49 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(5-methylsulfanyl-3-pyridinyl)methylcarbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 167279546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).