tert-butyl (2S,4R)-4-fluoro-2-[[(2S)-3-fluoro-4-methylpent-3-en-2-yl]carbamoyl]pyrrolidine-1-carboxylate

C16H26F2N2O3 — CID 126653797

IUPACtert-butyl (2S,4R)-4-fluoro-2-[[(2S)-3-fluoro-4-methylpent-3-en-2-yl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)=C(F)[C@H](C)NC(=O)[C@@H]1C[C@@H](F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H26F2N2O3/c1-9(2)13(18)10(3)19-14(21)12-7-11(17)8-20(12)15(22)23-16(4,5)6/h10-12H,7-8H2,1-6H3,(H,19,21)/t10-,11+,12-/m0/s1
InChIKeyPUUBDIVOOVIXOE-TUAOUCFPSA-N
MW332.39 g/mol
LogP3.10
Rot. Bonds3

About tert-butyl (2S,4R)-4-fluoro-2-[[(2S)-3-fluoro-4-methylpent-3-en-2-yl]carbamoyl]pyrrolidine-1-carboxylate

tert-butyl (2S,4R)-4-fluoro-2-[[(2S)-3-fluoro-4-methylpent-3-en-2-yl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 126653797) has the molecular formula C16H26F2N2O3 and a molecular weight of 332.39 g/mol. Its IUPAC name is tert-butyl (2S,4R)-4-fluoro-2-[[(2S)-3-fluoro-4-methylpent-3-en-2-yl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-4-fluoro-2-[[(2S)-3-fluoro-4-methylpent-3-en-2-yl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID126653797
Molecular FormulaC16H26F2N2O3
Molecular Weight332.39 g/mol
Exact Mass332.19
IUPAC Nametert-butyl (2S,4R)-4-fluoro-2-[[(2S)-3-fluoro-4-methylpent-3-en-2-yl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)=C(F)[C@H](C)NC(=O)[C@@H]1C[C@@H](F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H26F2N2O3/c1-9(2)13(18)10(3)19-14(21)12-7-11(17)8-20(12)15(22)23-16(4,5)6/h10-12H,7-8H2,1-6H3,(H,19,21)/t10-,11+,12-/m0/s1
InChIKeyPUUBDIVOOVIXOE-TUAOUCFPSA-N
XLogP3.10
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.39
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Tert-butyl 2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidine-1-carboxylate
CID 67273978
Tert-butyl 4,4-difluoro-2-(methylcarbamoyl)pyrrolidine-1-carboxylate
CID 117822550
(S)-tert-Butyl 4,4-difluoro-2-(methylcarbamoyl)pyrrolidine-1-carboxylate
CID 117822552
(2S,4R)-4-fluoro-N-[(2R)-3-fluoro-4-methylpent-3-en-2-yl]pyrrolidine-2-carboxamide
CID 126622920
(2S,4R)-4-fluoro-N-[(2S)-3-fluoro-4-methylpent-3-en-2-yl]pyrrolidine-2-carboxamide
CID 126623038
(2S,4R)-4-fluoro-2-[(2-fluoro-3-methylbut-2-enyl)carbamoyl]pyrrolidine-1-carboxylic acid
CID 126623100
(2S,4R)-4-fluoro-2-[[(2S)-3-fluoro-4-methylpent-3-en-2-yl]carbamoyl]pyrrolidine-1-carboxylic acid
CID 126623347
(2S,4R)-4-fluoro-2-[(3-fluoro-4-methylpent-3-en-2-yl)carbamoyl]pyrrolidine-1-carboxylic acid
CID 126623348
(2S,4R)-4-fluoro-2-[[(2R)-3-fluoro-4-methylpent-3-en-2-yl]carbamoyl]pyrrolidine-1-carboxylic acid
CID 126623372
tert-butyl (2S,4R)-4-fluoro-2-[(2-fluoro-3-methylbut-2-enyl)carbamoyl]pyrrolidine-1-carboxylate
CID 126653795
tert-butyl (2S,4R)-4-fluoro-2-[[(2R)-3-fluoro-4-methylpent-3-en-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 126653800
(2S,4R)-N-chloro-4-fluoro-N-[(2R)-3-fluoro-4-methylpent-3-en-2-yl]pyrrolidine-2-carboxamide
CID 140318874

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-4-fluoro-2-[[(2S)-3-fluoro-4-methylpent-3-en-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-4-fluoro-2-[[(2S)-3-fluoro-4-methylpent-3-en-2-yl]carbamoyl]pyrrolidine-1-carboxylate (CID 126653797) is tert-butyl (2S,4R)-4-fluoro-2-[[(2S)-3-fluoro-4-methylpent-3-en-2-yl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-4-fluoro-2-[[(2S)-3-fluoro-4-methylpent-3-en-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-4-fluoro-2-[[(2S)-3-fluoro-4-methylpent-3-en-2-yl]carbamoyl]pyrrolidine-1-carboxylate is CC(C)=C(F)[C@H](C)NC(=O)[C@@H]1C[C@@H](F)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,4R)-4-fluoro-2-[[(2S)-3-fluoro-4-methylpent-3-en-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is PUUBDIVOOVIXOE-TUAOUCFPSA-N. The full InChI is InChI=1S/C16H26F2N2O3/c1-9(2)13(18)10(3)19-14(21)12-7-11(17)8-20(12)15(22)23-16(4,5)6/h10-12H,7-8H2,1-6H3,(H,19,21)/t10-,11+,12-/m0/s1.
What are the key properties of tert-butyl (2S,4R)-4-fluoro-2-[[(2S)-3-fluoro-4-methylpent-3-en-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-4-fluoro-2-[[(2S)-3-fluoro-4-methylpent-3-en-2-yl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 332.39 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-4-fluoro-2-[[(2S)-3-fluoro-4-methylpent-3-en-2-yl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 126653797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).