methyl N-[(2S)-1-[(3S)-3-(difluoromethoxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C13H22F2N2O4 — CID 141387577

IUPACmethyl N-[(2S)-1-[(3S)-3-(difluoromethoxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CC[C@H](COC(F)F)C1)C(C)C
InChIInChI=1S/C13H22F2N2O4/c1-8(2)10(16-13(19)20-3)11(18)17-5-4-9(6-17)7-21-12(14)15/h8-10,12H,4-7H2,1-3H3,(H,16,19)/t9-,10-/m0/s1
InChIKeyKXBAZDFRTKJESD-UWVGGRQHSA-N
MW308.33 g/mol
LogP1.45
Rot. Bonds6

About methyl N-[(2S)-1-[(3S)-3-(difluoromethoxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(3S)-3-(difluoromethoxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 141387577) has the molecular formula C13H22F2N2O4 and a molecular weight of 308.33 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(3S)-3-(difluoromethoxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(3S)-3-(difluoromethoxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID141387577
Molecular FormulaC13H22F2N2O4
Molecular Weight308.33 g/mol
Exact Mass308.15
IUPAC Namemethyl N-[(2S)-1-[(3S)-3-(difluoromethoxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CC[C@H](COC(F)F)C1)C(C)C
InChIInChI=1S/C13H22F2N2O4/c1-8(2)10(16-13(19)20-3)11(18)17-5-4-9(6-17)7-21-12(14)15/h8-10,12H,4-7H2,1-3H3,(H,16,19)/t9-,10-/m0/s1
InChIKeyKXBAZDFRTKJESD-UWVGGRQHSA-N
XLogP1.45
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(3S)-3-(difluoromethoxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[(3S)-3-(difluoromethoxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 141387577) is methyl N-[(2S)-1-[(3S)-3-(difluoromethoxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[(3S)-3-(difluoromethoxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[(3S)-3-(difluoromethoxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CC[C@H](COC(F)F)C1)C(C)C.
What is the InChIKey of methyl N-[(2S)-1-[(3S)-3-(difluoromethoxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is KXBAZDFRTKJESD-UWVGGRQHSA-N. The full InChI is InChI=1S/C13H22F2N2O4/c1-8(2)10(16-13(19)20-3)11(18)17-5-4-9(6-17)7-21-12(14)15/h8-10,12H,4-7H2,1-3H3,(H,16,19)/t9-,10-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[(3S)-3-(difluoromethoxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[(3S)-3-(difluoromethoxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 308.33 g/mol, XLogP of 1.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[(3S)-3-(difluoromethoxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 141387577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).