2-methylpropyl N-[2-[(2S)-4,4-difluoro-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate

C13H22F2N2O4 — CID 70318979

IUPAC2-methylpropyl N-[2-[(2S)-4,4-difluoro-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate
SMILESCOC[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)OCC(C)C
InChIInChI=1S/C13H22F2N2O4/c1-9(2)6-21-12(19)16-5-11(18)17-8-13(14,15)4-10(17)7-20-3/h9-10H,4-8H2,1-3H3,(H,16,19)/t10-/m0/s1
InChIKeyGALUIRUAPTVFRL-JTQLQIEISA-N
MW308.33 g/mol
LogP1.25
Rot. Bonds6

About 2-methylpropyl N-[2-[(2S)-4,4-difluoro-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate

2-methylpropyl N-[2-[(2S)-4,4-difluoro-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate (PubChem CID 70318979) has the molecular formula C13H22F2N2O4 and a molecular weight of 308.33 g/mol. Its IUPAC name is 2-methylpropyl N-[2-[(2S)-4,4-difluoro-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

Compound Name2-methylpropyl N-[2-[(2S)-4,4-difluoro-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate
PubChem CID70318979
Molecular FormulaC13H22F2N2O4
Molecular Weight308.33 g/mol
Exact Mass308.15
IUPAC Name2-methylpropyl N-[2-[(2S)-4,4-difluoro-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate
SMILESCOC[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)OCC(C)C
InChIInChI=1S/C13H22F2N2O4/c1-9(2)6-21-12(19)16-5-11(18)17-8-13(14,15)4-10(17)7-20-3/h9-10H,4-8H2,1-3H3,(H,16,19)/t10-/m0/s1
InChIKeyGALUIRUAPTVFRL-JTQLQIEISA-N
XLogP1.25
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 ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl N-[2-[(2S)-4,4-difluoro-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate?
The IUPAC name of 2-methylpropyl N-[2-[(2S)-4,4-difluoro-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate (CID 70318979) is 2-methylpropyl N-[2-[(2S)-4,4-difluoro-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate.
What is the SMILES notation for 2-methylpropyl N-[2-[(2S)-4,4-difluoro-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate?
The canonical SMILES for 2-methylpropyl N-[2-[(2S)-4,4-difluoro-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate is COC[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)OCC(C)C.
What is the InChIKey of 2-methylpropyl N-[2-[(2S)-4,4-difluoro-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate?
The InChIKey is GALUIRUAPTVFRL-JTQLQIEISA-N. The full InChI is InChI=1S/C13H22F2N2O4/c1-9(2)6-21-12(19)16-5-11(18)17-8-13(14,15)4-10(17)7-20-3/h9-10H,4-8H2,1-3H3,(H,16,19)/t10-/m0/s1.
What are the key properties of 2-methylpropyl N-[2-[(2S)-4,4-difluoro-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate?
2-methylpropyl N-[2-[(2S)-4,4-difluoro-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 308.33 g/mol, XLogP of 1.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl N-[2-[(2S)-4,4-difluoro-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 70318979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).