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

C16H25F4N3O3 — CID 126642847

IUPACtert-butyl (2S,4R)-4-fluoro-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)NC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C16H25F4N3O3/c1-15(2,3)26-14(25)23-7-10(17)6-12(23)13(24)21-11-4-5-22(8-11)9-16(18,19)20/h10-12H,4-9H2,1-3H3,(H,21,24)/t10-,11?,12+/m1/s1
InChIKeyVEDCVZHHLLMZBG-LWALXPGCSA-N
MW383.39 g/mol
LogP2.09
Rot. Bonds3

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

tert-butyl (2S,4R)-4-fluoro-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 126642847) has the molecular formula C16H25F4N3O3 and a molecular weight of 383.39 g/mol. Its IUPAC name is tert-butyl (2S,4R)-4-fluoro-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-4-fluoro-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID126642847
Molecular FormulaC16H25F4N3O3
Molecular Weight383.39 g/mol
Exact Mass383.18
IUPAC Nametert-butyl (2S,4R)-4-fluoro-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)NC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C16H25F4N3O3/c1-15(2,3)26-14(25)23-7-10(17)6-12(23)13(24)21-11-4-5-22(8-11)9-16(18,19)20/h10-12H,4-9H2,1-3H3,(H,21,24)/t10-,11?,12+/m1/s1
InChIKeyVEDCVZHHLLMZBG-LWALXPGCSA-N
XLogP2.09
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.39
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamate
CID 167448349
tert-butyl (2S,4S)-4-fluoro-2-(hydrazinecarbonyl)pyrrolidine-1-carboxylate
CID 90181745
1-O-tert-butyl 2-O-methyl (4R)-4-fluoropyrrolidine-1,2-dicarboxylate
CID 68725739
(4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 24903603
tert-butyl (2S,4S)-2-carbamothioyl-4-fluoropyrrolidine-1-carboxylate
CID 88899008
tert-butyl N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]carbamate
CID 22562166
2-methyl-N-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]propanamide
CID 166529361
(2S,3R)-2-(hydroxymethyl)-3-methyl-N-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyrrolidine-1-carboxamide
CID 129434738
(2R,3R)-2-(hydroxymethyl)-3-methyl-N-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyrrolidine-1-carboxamide
CID 100660589
tert-butyl 3-[[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate
CID 111916133
N-[1-(2,2,2-trifluoroethyl)piperidin-3-yl]cyclopropanecarboxamide
CID 163345445
tert-butyl (2R,4S)-4-fluoro-2-formylpyrrolidine-1-carboxylate
CID 86614993

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-4-fluoro-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-4-fluoro-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamoyl]pyrrolidine-1-carboxylate (CID 126642847) is tert-butyl (2S,4R)-4-fluoro-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-4-fluoro-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-4-fluoro-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamoyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)NC1CCN(CC(F)(F)F)C1.
What is the InChIKey of tert-butyl (2S,4R)-4-fluoro-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is VEDCVZHHLLMZBG-LWALXPGCSA-N. The full InChI is InChI=1S/C16H25F4N3O3/c1-15(2,3)26-14(25)23-7-10(17)6-12(23)13(24)21-11-4-5-22(8-11)9-16(18,19)20/h10-12H,4-9H2,1-3H3,(H,21,24)/t10-,11?,12+/m1/s1.
What are the key properties of tert-butyl (2S,4R)-4-fluoro-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-4-fluoro-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 383.39 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-4-fluoro-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 126642847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).