tert-butyl (2R,3R,4R)-2-(3,3-dimethylbutylcarbamoyl)-3-fluoro-4-methoxypyrrolidine-1-carboxylate

C17H31FN2O4 — CID 90019171

IUPACtert-butyl (2R,3R,4R)-2-(3,3-dimethylbutylcarbamoyl)-3-fluoro-4-methoxypyrrolidine-1-carboxylate
SMILESCO[C@@H]1CN(C(=O)OC(C)(C)C)[C@H](C(=O)NCCC(C)(C)C)[C@H]1F
InChIInChI=1S/C17H31FN2O4/c1-16(2,3)8-9-19-14(21)13-12(18)11(23-7)10-20(13)15(22)24-17(4,5)6/h11-13H,8-10H2,1-7H3,(H,19,21)/t11-,12+,13+/m1/s1
InChIKeyCGPXBJDSVQKQSN-AGIUHOORSA-N
MW346.44 g/mol
LogP2.51
Rot. Bonds4

About tert-butyl (2R,3R,4R)-2-(3,3-dimethylbutylcarbamoyl)-3-fluoro-4-methoxypyrrolidine-1-carboxylate

tert-butyl (2R,3R,4R)-2-(3,3-dimethylbutylcarbamoyl)-3-fluoro-4-methoxypyrrolidine-1-carboxylate (PubChem CID 90019171) has the molecular formula C17H31FN2O4 and a molecular weight of 346.44 g/mol. Its IUPAC name is tert-butyl (2R,3R,4R)-2-(3,3-dimethylbutylcarbamoyl)-3-fluoro-4-methoxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3R,4R)-2-(3,3-dimethylbutylcarbamoyl)-3-fluoro-4-methoxypyrrolidine-1-carboxylate
PubChem CID90019171
Molecular FormulaC17H31FN2O4
Molecular Weight346.44 g/mol
Exact Mass346.23
IUPAC Nametert-butyl (2R,3R,4R)-2-(3,3-dimethylbutylcarbamoyl)-3-fluoro-4-methoxypyrrolidine-1-carboxylate
SMILESCO[C@@H]1CN(C(=O)OC(C)(C)C)[C@H](C(=O)NCCC(C)(C)C)[C@H]1F
InChIInChI=1S/C17H31FN2O4/c1-16(2,3)8-9-19-14(21)13-12(18)11(23-7)10-20(13)15(22)24-17(4,5)6/h11-13H,8-10H2,1-7H3,(H,19,21)/t11-,12+,13+/m1/s1
InChIKeyCGPXBJDSVQKQSN-AGIUHOORSA-N
XLogP2.51
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.44
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3R,4R)-2-(3,3-dimethylbutylcarbamoyl)-3-fluoro-4-methoxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,3R,4R)-2-(3,3-dimethylbutylcarbamoyl)-3-fluoro-4-methoxypyrrolidine-1-carboxylate (CID 90019171) is tert-butyl (2R,3R,4R)-2-(3,3-dimethylbutylcarbamoyl)-3-fluoro-4-methoxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,3R,4R)-2-(3,3-dimethylbutylcarbamoyl)-3-fluoro-4-methoxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,3R,4R)-2-(3,3-dimethylbutylcarbamoyl)-3-fluoro-4-methoxypyrrolidine-1-carboxylate is CO[C@@H]1CN(C(=O)OC(C)(C)C)[C@H](C(=O)NCCC(C)(C)C)[C@H]1F.
What is the InChIKey of tert-butyl (2R,3R,4R)-2-(3,3-dimethylbutylcarbamoyl)-3-fluoro-4-methoxypyrrolidine-1-carboxylate?
The InChIKey is CGPXBJDSVQKQSN-AGIUHOORSA-N. The full InChI is InChI=1S/C17H31FN2O4/c1-16(2,3)8-9-19-14(21)13-12(18)11(23-7)10-20(13)15(22)24-17(4,5)6/h11-13H,8-10H2,1-7H3,(H,19,21)/t11-,12+,13+/m1/s1.
What are the key properties of tert-butyl (2R,3R,4R)-2-(3,3-dimethylbutylcarbamoyl)-3-fluoro-4-methoxypyrrolidine-1-carboxylate?
tert-butyl (2R,3R,4R)-2-(3,3-dimethylbutylcarbamoyl)-3-fluoro-4-methoxypyrrolidine-1-carboxylate has a molecular weight of 346.44 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3R,4R)-2-(3,3-dimethylbutylcarbamoyl)-3-fluoro-4-methoxypyrrolidine-1-carboxylate is sourced from PubChem (CID 90019171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).