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

C11H19FN2O3 — CID 68574239

IUPACmethyl N-[(2S)-1-(3-fluoropyrrolidin-1-yl)-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC(F)C1)C(C)C
InChIInChI=1S/C11H19FN2O3/c1-7(2)9(13-11(16)17-3)10(15)14-5-4-8(12)6-14/h7-9H,4-6H2,1-3H3,(H,13,16)/t8?,9-/m0/s1
InChIKeyGFAOTJHJSWREFA-GKAPJAKFSA-N
MW246.28 g/mol
LogP0.94
Rot. Bonds3

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

methyl N-[(2S)-1-(3-fluoropyrrolidin-1-yl)-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 68574239) has the molecular formula C11H19FN2O3 and a molecular weight of 246.28 g/mol. Its IUPAC name is methyl N-[(2S)-1-(3-fluoropyrrolidin-1-yl)-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-(3-fluoropyrrolidin-1-yl)-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID68574239
Molecular FormulaC11H19FN2O3
Molecular Weight246.28 g/mol
Exact Mass246.14
IUPAC Namemethyl N-[(2S)-1-(3-fluoropyrrolidin-1-yl)-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC(F)C1)C(C)C
InChIInChI=1S/C11H19FN2O3/c1-7(2)9(13-11(16)17-3)10(15)14-5-4-8(12)6-14/h7-9H,4-6H2,1-3H3,(H,13,16)/t8?,9-/m0/s1
InChIKeyGFAOTJHJSWREFA-GKAPJAKFSA-N
XLogP0.94
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.28
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-(3-fluoropyrrolidin-1-yl)-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-(3-fluoropyrrolidin-1-yl)-3-methyl-1-oxobutan-2-yl]carbamate (CID 68574239) is methyl N-[(2S)-1-(3-fluoropyrrolidin-1-yl)-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-(3-fluoropyrrolidin-1-yl)-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-(3-fluoropyrrolidin-1-yl)-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC(F)C1)C(C)C.
What is the InChIKey of methyl N-[(2S)-1-(3-fluoropyrrolidin-1-yl)-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is GFAOTJHJSWREFA-GKAPJAKFSA-N. The full InChI is InChI=1S/C11H19FN2O3/c1-7(2)9(13-11(16)17-3)10(15)14-5-4-8(12)6-14/h7-9H,4-6H2,1-3H3,(H,13,16)/t8?,9-/m0/s1.
What are the key properties of methyl N-[(2S)-1-(3-fluoropyrrolidin-1-yl)-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-(3-fluoropyrrolidin-1-yl)-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 246.28 g/mol, XLogP of 0.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-(3-fluoropyrrolidin-1-yl)-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 68574239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).