propyl N-[2-[[3-(cyclopropylmethylsulfanyl)-2-oxopyrrolidin-1-yl]methyl]phenyl]-N-(trifluoromethylsulfonyl)carbamate

C20H25F3N2O5S2 — CID 166514310

IUPACpropyl N-[2-[[3-(cyclopropylmethylsulfanyl)-2-oxopyrrolidin-1-yl]methyl]phenyl]-N-(trifluoromethylsulfonyl)carbamate
SMILESCCCOC(=O)N(c1ccccc1CN1CCC(SCC2CC2)C1=O)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C20H25F3N2O5S2/c1-2-11-30-19(27)25(32(28,29)20(21,22)23)16-6-4-3-5-15(16)12-24-10-9-17(18(24)26)31-13-14-7-8-14/h3-6,14,17H,2,7-13H2,1H3
InChIKeyXJIDYDHODDTFPY-UHFFFAOYSA-N
MW494.56 g/mol
LogP4.13
Rot. Bonds9

About propyl N-[2-[[3-(cyclopropylmethylsulfanyl)-2-oxopyrrolidin-1-yl]methyl]phenyl]-N-(trifluoromethylsulfonyl)carbamate

propyl N-[2-[[3-(cyclopropylmethylsulfanyl)-2-oxopyrrolidin-1-yl]methyl]phenyl]-N-(trifluoromethylsulfonyl)carbamate (PubChem CID 166514310) has the molecular formula C20H25F3N2O5S2 and a molecular weight of 494.56 g/mol. Its IUPAC name is propyl N-[2-[[3-(cyclopropylmethylsulfanyl)-2-oxopyrrolidin-1-yl]methyl]phenyl]-N-(trifluoromethylsulfonyl)carbamate.

Molecular Properties

Compound Namepropyl N-[2-[[3-(cyclopropylmethylsulfanyl)-2-oxopyrrolidin-1-yl]methyl]phenyl]-N-(trifluoromethylsulfonyl)carbamate
PubChem CID166514310
Molecular FormulaC20H25F3N2O5S2
Molecular Weight494.56 g/mol
Exact Mass494.12
IUPAC Namepropyl N-[2-[[3-(cyclopropylmethylsulfanyl)-2-oxopyrrolidin-1-yl]methyl]phenyl]-N-(trifluoromethylsulfonyl)carbamate
SMILESCCCOC(=O)N(c1ccccc1CN1CCC(SCC2CC2)C1=O)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C20H25F3N2O5S2/c1-2-11-30-19(27)25(32(28,29)20(21,22)23)16-6-4-3-5-15(16)12-24-10-9-17(18(24)26)31-13-14-7-8-14/h3-6,14,17H,2,7-13H2,1H3
InChIKeyXJIDYDHODDTFPY-UHFFFAOYSA-N
XLogP4.13
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.56
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze propyl N-[2-[[3-(cyclopropylmethylsulfanyl)-2-oxopyrrolidin-1-yl]methyl]phenyl]-N-(trifluoromethylsulfonyl)carbamate with MolForge

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Related Compounds

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ethyl 2-[2-(2-oxo-2-propoxyethyl)phenyl]acetate
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Frequently Asked Questions

What is the IUPAC name of propyl N-[2-[[3-(cyclopropylmethylsulfanyl)-2-oxopyrrolidin-1-yl]methyl]phenyl]-N-(trifluoromethylsulfonyl)carbamate?
The IUPAC name of propyl N-[2-[[3-(cyclopropylmethylsulfanyl)-2-oxopyrrolidin-1-yl]methyl]phenyl]-N-(trifluoromethylsulfonyl)carbamate (CID 166514310) is propyl N-[2-[[3-(cyclopropylmethylsulfanyl)-2-oxopyrrolidin-1-yl]methyl]phenyl]-N-(trifluoromethylsulfonyl)carbamate.
What is the SMILES notation for propyl N-[2-[[3-(cyclopropylmethylsulfanyl)-2-oxopyrrolidin-1-yl]methyl]phenyl]-N-(trifluoromethylsulfonyl)carbamate?
The canonical SMILES for propyl N-[2-[[3-(cyclopropylmethylsulfanyl)-2-oxopyrrolidin-1-yl]methyl]phenyl]-N-(trifluoromethylsulfonyl)carbamate is CCCOC(=O)N(c1ccccc1CN1CCC(SCC2CC2)C1=O)S(=O)(=O)C(F)(F)F.
What is the InChIKey of propyl N-[2-[[3-(cyclopropylmethylsulfanyl)-2-oxopyrrolidin-1-yl]methyl]phenyl]-N-(trifluoromethylsulfonyl)carbamate?
The InChIKey is XJIDYDHODDTFPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N2O5S2/c1-2-11-30-19(27)25(32(28,29)20(21,22)23)16-6-4-3-5-15(16)12-24-10-9-17(18(24)26)31-13-14-7-8-14/h3-6,14,17H,2,7-13H2,1H3.
What are the key properties of propyl N-[2-[[3-(cyclopropylmethylsulfanyl)-2-oxopyrrolidin-1-yl]methyl]phenyl]-N-(trifluoromethylsulfonyl)carbamate?
propyl N-[2-[[3-(cyclopropylmethylsulfanyl)-2-oxopyrrolidin-1-yl]methyl]phenyl]-N-(trifluoromethylsulfonyl)carbamate has a molecular weight of 494.56 g/mol, XLogP of 4.13, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl N-[2-[[3-(cyclopropylmethylsulfanyl)-2-oxopyrrolidin-1-yl]methyl]phenyl]-N-(trifluoromethylsulfonyl)carbamate is sourced from PubChem (CID 166514310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).