methyl N-[(2S)-1-[(2R,4R)-4-fluoro-2-methylpyrrolidin-1-yl]-1-hydroxy-3-methylbutan-2-yl]carbamate

C12H23FN2O3 — CID 66837199

IUPACmethyl N-[(2S)-1-[(2R,4R)-4-fluoro-2-methylpyrrolidin-1-yl]-1-hydroxy-3-methylbutan-2-yl]carbamate
SMILESCOC(=O)N[C@@H](C(C)C)C(O)N1C[C@H](F)C[C@H]1C
InChIInChI=1S/C12H23FN2O3/c1-7(2)10(14-12(17)18-4)11(16)15-6-9(13)5-8(15)3/h7-11,16H,5-6H2,1-4H3,(H,14,17)/t8-,9-,10+,11?/m1/s1
InChIKeyGTDFJTGJBKGGRQ-NFLHVTIKSA-N
MW262.32 g/mol
LogP1.12
Rot. Bonds4

About methyl N-[(2S)-1-[(2R,4R)-4-fluoro-2-methylpyrrolidin-1-yl]-1-hydroxy-3-methylbutan-2-yl]carbamate

methyl N-[(2S)-1-[(2R,4R)-4-fluoro-2-methylpyrrolidin-1-yl]-1-hydroxy-3-methylbutan-2-yl]carbamate (PubChem CID 66837199) has the molecular formula C12H23FN2O3 and a molecular weight of 262.32 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2R,4R)-4-fluoro-2-methylpyrrolidin-1-yl]-1-hydroxy-3-methylbutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(2R,4R)-4-fluoro-2-methylpyrrolidin-1-yl]-1-hydroxy-3-methylbutan-2-yl]carbamate
PubChem CID66837199
Molecular FormulaC12H23FN2O3
Molecular Weight262.32 g/mol
Exact Mass262.17
IUPAC Namemethyl N-[(2S)-1-[(2R,4R)-4-fluoro-2-methylpyrrolidin-1-yl]-1-hydroxy-3-methylbutan-2-yl]carbamate
SMILESCOC(=O)N[C@@H](C(C)C)C(O)N1C[C@H](F)C[C@H]1C
InChIInChI=1S/C12H23FN2O3/c1-7(2)10(14-12(17)18-4)11(16)15-6-9(13)5-8(15)3/h7-11,16H,5-6H2,1-4H3,(H,14,17)/t8-,9-,10+,11?/m1/s1
InChIKeyGTDFJTGJBKGGRQ-NFLHVTIKSA-N
XLogP1.12
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.32
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2R,4R)-4-fluoro-2-methylpyrrolidin-1-yl]-1-hydroxy-3-methylbutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[(2R,4R)-4-fluoro-2-methylpyrrolidin-1-yl]-1-hydroxy-3-methylbutan-2-yl]carbamate (CID 66837199) is methyl N-[(2S)-1-[(2R,4R)-4-fluoro-2-methylpyrrolidin-1-yl]-1-hydroxy-3-methylbutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[(2R,4R)-4-fluoro-2-methylpyrrolidin-1-yl]-1-hydroxy-3-methylbutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[(2R,4R)-4-fluoro-2-methylpyrrolidin-1-yl]-1-hydroxy-3-methylbutan-2-yl]carbamate is COC(=O)N[C@@H](C(C)C)C(O)N1C[C@H](F)C[C@H]1C.
What is the InChIKey of methyl N-[(2S)-1-[(2R,4R)-4-fluoro-2-methylpyrrolidin-1-yl]-1-hydroxy-3-methylbutan-2-yl]carbamate?
The InChIKey is GTDFJTGJBKGGRQ-NFLHVTIKSA-N. The full InChI is InChI=1S/C12H23FN2O3/c1-7(2)10(14-12(17)18-4)11(16)15-6-9(13)5-8(15)3/h7-11,16H,5-6H2,1-4H3,(H,14,17)/t8-,9-,10+,11?/m1/s1.
What are the key properties of methyl N-[(2S)-1-[(2R,4R)-4-fluoro-2-methylpyrrolidin-1-yl]-1-hydroxy-3-methylbutan-2-yl]carbamate?
methyl N-[(2S)-1-[(2R,4R)-4-fluoro-2-methylpyrrolidin-1-yl]-1-hydroxy-3-methylbutan-2-yl]carbamate has a molecular weight of 262.32 g/mol, XLogP of 1.12, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[(2R,4R)-4-fluoro-2-methylpyrrolidin-1-yl]-1-hydroxy-3-methylbutan-2-yl]carbamate is sourced from PubChem (CID 66837199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).