methyl N-[(2S)-3-methyl-1-oxo-1-[(3S)-3-(trifluoromethyl)pyrrolidin-1-yl]butan-2-yl]carbamate

C12H19F3N2O3 — CID 141387601

IUPACmethyl N-[(2S)-3-methyl-1-oxo-1-[(3S)-3-(trifluoromethyl)pyrrolidin-1-yl]butan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CC[C@H](C(F)(F)F)C1)C(C)C
InChIInChI=1S/C12H19F3N2O3/c1-7(2)9(16-11(19)20-3)10(18)17-5-4-8(6-17)12(13,14)15/h7-9H,4-6H2,1-3H3,(H,16,19)/t8-,9-/m0/s1
InChIKeySWGRTJMTFHXKDM-IUCAKERBSA-N
MW296.29 g/mol
LogP1.78
Rot. Bonds3

About methyl N-[(2S)-3-methyl-1-oxo-1-[(3S)-3-(trifluoromethyl)pyrrolidin-1-yl]butan-2-yl]carbamate

methyl N-[(2S)-3-methyl-1-oxo-1-[(3S)-3-(trifluoromethyl)pyrrolidin-1-yl]butan-2-yl]carbamate (PubChem CID 141387601) has the molecular formula C12H19F3N2O3 and a molecular weight of 296.29 g/mol. Its IUPAC name is methyl N-[(2S)-3-methyl-1-oxo-1-[(3S)-3-(trifluoromethyl)pyrrolidin-1-yl]butan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-3-methyl-1-oxo-1-[(3S)-3-(trifluoromethyl)pyrrolidin-1-yl]butan-2-yl]carbamate
PubChem CID141387601
Molecular FormulaC12H19F3N2O3
Molecular Weight296.29 g/mol
Exact Mass296.13
IUPAC Namemethyl N-[(2S)-3-methyl-1-oxo-1-[(3S)-3-(trifluoromethyl)pyrrolidin-1-yl]butan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CC[C@H](C(F)(F)F)C1)C(C)C
InChIInChI=1S/C12H19F3N2O3/c1-7(2)9(16-11(19)20-3)10(18)17-5-4-8(6-17)12(13,14)15/h7-9H,4-6H2,1-3H3,(H,16,19)/t8-,9-/m0/s1
InChIKeySWGRTJMTFHXKDM-IUCAKERBSA-N
XLogP1.78
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.29
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-3-methyl-1-oxo-1-[(3S)-3-(trifluoromethyl)pyrrolidin-1-yl]butan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-3-methyl-1-oxo-1-[(3S)-3-(trifluoromethyl)pyrrolidin-1-yl]butan-2-yl]carbamate (CID 141387601) is methyl N-[(2S)-3-methyl-1-oxo-1-[(3S)-3-(trifluoromethyl)pyrrolidin-1-yl]butan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-3-methyl-1-oxo-1-[(3S)-3-(trifluoromethyl)pyrrolidin-1-yl]butan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-3-methyl-1-oxo-1-[(3S)-3-(trifluoromethyl)pyrrolidin-1-yl]butan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CC[C@H](C(F)(F)F)C1)C(C)C.
What is the InChIKey of methyl N-[(2S)-3-methyl-1-oxo-1-[(3S)-3-(trifluoromethyl)pyrrolidin-1-yl]butan-2-yl]carbamate?
The InChIKey is SWGRTJMTFHXKDM-IUCAKERBSA-N. The full InChI is InChI=1S/C12H19F3N2O3/c1-7(2)9(16-11(19)20-3)10(18)17-5-4-8(6-17)12(13,14)15/h7-9H,4-6H2,1-3H3,(H,16,19)/t8-,9-/m0/s1.
What are the key properties of methyl N-[(2S)-3-methyl-1-oxo-1-[(3S)-3-(trifluoromethyl)pyrrolidin-1-yl]butan-2-yl]carbamate?
methyl N-[(2S)-3-methyl-1-oxo-1-[(3S)-3-(trifluoromethyl)pyrrolidin-1-yl]butan-2-yl]carbamate has a molecular weight of 296.29 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-3-methyl-1-oxo-1-[(3S)-3-(trifluoromethyl)pyrrolidin-1-yl]butan-2-yl]carbamate is sourced from PubChem (CID 141387601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).