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

C15H26FN3O5 — CID 69352818

IUPACtert-butyl N-[(2S,3R)-1-[(2S,4S)-2-carbamoyl-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)=O
InChIInChI=1S/C15H26FN3O5/c1-8(23-5)11(18-14(22)24-15(2,3)4)13(21)19-7-9(16)6-10(19)12(17)20/h8-11H,6-7H2,1-5H3,(H2,17,20)(H,18,22)/t8-,9+,10+,11+/m1/s1
InChIKeyDROJCQGZILYYQV-RCWTZXSCSA-N
MW347.39 g/mol
LogP0.34
Rot. Bonds5

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

tert-butyl N-[(2S,3R)-1-[(2S,4S)-2-carbamoyl-4-fluoropyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate (PubChem CID 69352818) has the molecular formula C15H26FN3O5 and a molecular weight of 347.39 g/mol. Its IUPAC name is tert-butyl N-[(2S,3R)-1-[(2S,4S)-2-carbamoyl-4-fluoropyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3R)-1-[(2S,4S)-2-carbamoyl-4-fluoropyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate
PubChem CID69352818
Molecular FormulaC15H26FN3O5
Molecular Weight347.39 g/mol
Exact Mass347.19
IUPAC Nametert-butyl N-[(2S,3R)-1-[(2S,4S)-2-carbamoyl-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)=O
InChIInChI=1S/C15H26FN3O5/c1-8(23-5)11(18-14(22)24-15(2,3)4)13(21)19-7-9(16)6-10(19)12(17)20/h8-11H,6-7H2,1-5H3,(H2,17,20)(H,18,22)/t8-,9+,10+,11+/m1/s1
InChIKeyDROJCQGZILYYQV-RCWTZXSCSA-N
XLogP0.34
TPSA110.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 50.34
H-Bond Donors ≤ 52
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-carbamoyl-4-fluoropyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3R)-1-[(2S,4S)-2-carbamoyl-4-fluoropyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate (CID 69352818) is tert-butyl N-[(2S,3R)-1-[(2S,4S)-2-carbamoyl-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-carbamoyl-4-fluoropyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3R)-1-[(2S,4S)-2-carbamoyl-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)=O.
What is the InChIKey of tert-butyl N-[(2S,3R)-1-[(2S,4S)-2-carbamoyl-4-fluoropyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate?
The InChIKey is DROJCQGZILYYQV-RCWTZXSCSA-N. The full InChI is InChI=1S/C15H26FN3O5/c1-8(23-5)11(18-14(22)24-15(2,3)4)13(21)19-7-9(16)6-10(19)12(17)20/h8-11H,6-7H2,1-5H3,(H2,17,20)(H,18,22)/t8-,9+,10+,11+/m1/s1.
What are the key properties of tert-butyl N-[(2S,3R)-1-[(2S,4S)-2-carbamoyl-4-fluoropyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate?
tert-butyl N-[(2S,3R)-1-[(2S,4S)-2-carbamoyl-4-fluoropyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate has a molecular weight of 347.39 g/mol, XLogP of 0.34, 5 rotatable bonds, 2 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-carbamoyl-4-fluoropyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 69352818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).