tert-butyl N-[(2S,3R)-1-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate

C15H24FN3O4 — CID 69351773

IUPACtert-butyl N-[(2S,3R)-1-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate
SMILESCO[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@@H](F)C[C@H]1C#N
InChIInChI=1S/C15H24FN3O4/c1-9(22-5)12(18-14(21)23-15(2,3)4)13(20)19-8-10(16)6-11(19)7-17/h9-12H,6,8H2,1-5H3,(H,18,21)/t9-,10+,11+,12+/m1/s1
InChIKeyFALUTZZJYVZISA-RHYQMDGZSA-N
MW329.37 g/mol
LogP1.38
Rot. Bonds4

About tert-butyl N-[(2S,3R)-1-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S,3R)-1-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate (PubChem CID 69351773) has the molecular formula C15H24FN3O4 and a molecular weight of 329.37 g/mol. Its IUPAC name is tert-butyl N-[(2S,3R)-1-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3R)-1-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate
PubChem CID69351773
Molecular FormulaC15H24FN3O4
Molecular Weight329.37 g/mol
Exact Mass329.18
IUPAC Nametert-butyl N-[(2S,3R)-1-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate
SMILESCO[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@@H](F)C[C@H]1C#N
InChIInChI=1S/C15H24FN3O4/c1-9(22-5)12(18-14(21)23-15(2,3)4)13(20)19-8-10(16)6-11(19)7-17/h9-12H,6,8H2,1-5H3,(H,18,21)/t9-,10+,11+,12+/m1/s1
InChIKeyFALUTZZJYVZISA-RHYQMDGZSA-N
XLogP1.38
TPSA91.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.37
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3R)-1-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3R)-1-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate (CID 69351773) is tert-butyl N-[(2S,3R)-1-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3R)-1-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3R)-1-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate is CO[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@@H](F)C[C@H]1C#N.
What is the InChIKey of tert-butyl N-[(2S,3R)-1-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate?
The InChIKey is FALUTZZJYVZISA-RHYQMDGZSA-N. The full InChI is InChI=1S/C15H24FN3O4/c1-9(22-5)12(18-14(21)23-15(2,3)4)13(20)19-8-10(16)6-11(19)7-17/h9-12H,6,8H2,1-5H3,(H,18,21)/t9-,10+,11+,12+/m1/s1.
What are the key properties of tert-butyl N-[(2S,3R)-1-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate?
tert-butyl N-[(2S,3R)-1-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate has a molecular weight of 329.37 g/mol, XLogP of 1.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3R)-1-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 69351773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).