tert-butyl N-[(3R)-2-oxo-1-[(2S)-1-oxo-1-[(5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl)amino]propan-2-yl]pyrrolidin-3-yl]carbamate

C19H28F5N3O5 — CID 10576423

IUPACtert-butyl N-[(3R)-2-oxo-1-[(2S)-1-oxo-1-[(5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl)amino]propan-2-yl]pyrrolidin-3-yl]carbamate
SMILESCC(C)C(NC(=O)[C@H](C)N1CC[C@@H](NC(=O)OC(C)(C)C)C1=O)C(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C19H28F5N3O5/c1-9(2)12(13(28)18(20,21)19(22,23)24)26-14(29)10(3)27-8-7-11(15(27)30)25-16(31)32-17(4,5)6/h9-12H,7-8H2,1-6H3,(H,25,31)(H,26,29)/t10-,11+,12?/m0/s1
InChIKeyTXKADQDAJHGQCS-WIKAKEFZSA-N
MW473.44 g/mol
LogP2.41
Rot. Bonds7

About tert-butyl N-[(3R)-2-oxo-1-[(2S)-1-oxo-1-[(5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl)amino]propan-2-yl]pyrrolidin-3-yl]carbamate

tert-butyl N-[(3R)-2-oxo-1-[(2S)-1-oxo-1-[(5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl)amino]propan-2-yl]pyrrolidin-3-yl]carbamate (PubChem CID 10576423) has the molecular formula C19H28F5N3O5 and a molecular weight of 473.44 g/mol. Its IUPAC name is tert-butyl N-[(3R)-2-oxo-1-[(2S)-1-oxo-1-[(5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl)amino]propan-2-yl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-2-oxo-1-[(2S)-1-oxo-1-[(5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl)amino]propan-2-yl]pyrrolidin-3-yl]carbamate
PubChem CID10576423
Molecular FormulaC19H28F5N3O5
Molecular Weight473.44 g/mol
Exact Mass473.19
IUPAC Nametert-butyl N-[(3R)-2-oxo-1-[(2S)-1-oxo-1-[(5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl)amino]propan-2-yl]pyrrolidin-3-yl]carbamate
SMILESCC(C)C(NC(=O)[C@H](C)N1CC[C@@H](NC(=O)OC(C)(C)C)C1=O)C(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C19H28F5N3O5/c1-9(2)12(13(28)18(20,21)19(22,23)24)26-14(29)10(3)27-8-7-11(15(27)30)25-16(31)32-17(4,5)6/h9-12H,7-8H2,1-6H3,(H,25,31)(H,26,29)/t10-,11+,12?/m0/s1
InChIKeyTXKADQDAJHGQCS-WIKAKEFZSA-N
XLogP2.41
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.44
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze tert-butyl N-[(3R)-2-oxo-1-[(2S)-1-oxo-1-[(5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl)amino]propan-2-yl]pyrrolidin-3-yl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[(3S)-5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl]carbamate
CID 10870883
(2R)-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazepan-1-yl]propanoic acid
CID 50998131
methyl 4-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]pentanoate
CID 611542
tert-butyl N-(1-methyl-2-oxopyrrolidin-3-yl)carbamate
CID 68911736
tert-butyl N-[(3S)-1-amino-2-oxopyrrolidin-3-yl]carbamate
CID 45092234
tert-butyl N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[(5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 10839970
tert-butyl N-[(3S)-1-[(2S,3R)-3-methoxy-1-morpholin-4-yl-1-oxobutan-2-yl]-2-oxopyrrolidin-3-yl]carbamate
CID 86606748
(2S)-2-amino-3,3-dimethyl-N-(2-oxo-1-propan-2-ylpyrrolidin-3-yl)butanamide
CID 119785943
tert-butyl N-[1-(2-hydroxyethyl)-2-oxopyrrolidin-3-yl]carbamate
CID 72533232
tert-butyl N-[(3R)-1-(1-carbamoylcyclopentyl)-2-oxopyrrolidin-3-yl]carbamate
CID 10614962
tert-butyl N-[1-(2-methylpropyl)-2-oxoazepan-3-yl]carbamate
CID 77474999
tert-butyl N-[1-(cyclobutylamino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 62414196

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-2-oxo-1-[(2S)-1-oxo-1-[(5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl)amino]propan-2-yl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-2-oxo-1-[(2S)-1-oxo-1-[(5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl)amino]propan-2-yl]pyrrolidin-3-yl]carbamate (CID 10576423) is tert-butyl N-[(3R)-2-oxo-1-[(2S)-1-oxo-1-[(5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl)amino]propan-2-yl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-2-oxo-1-[(2S)-1-oxo-1-[(5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl)amino]propan-2-yl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-2-oxo-1-[(2S)-1-oxo-1-[(5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl)amino]propan-2-yl]pyrrolidin-3-yl]carbamate is CC(C)C(NC(=O)[C@H](C)N1CC[C@@H](NC(=O)OC(C)(C)C)C1=O)C(=O)C(F)(F)C(F)(F)F.
What is the InChIKey of tert-butyl N-[(3R)-2-oxo-1-[(2S)-1-oxo-1-[(5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl)amino]propan-2-yl]pyrrolidin-3-yl]carbamate?
The InChIKey is TXKADQDAJHGQCS-WIKAKEFZSA-N. The full InChI is InChI=1S/C19H28F5N3O5/c1-9(2)12(13(28)18(20,21)19(22,23)24)26-14(29)10(3)27-8-7-11(15(27)30)25-16(31)32-17(4,5)6/h9-12H,7-8H2,1-6H3,(H,25,31)(H,26,29)/t10-,11+,12?/m0/s1.
What are the key properties of tert-butyl N-[(3R)-2-oxo-1-[(2S)-1-oxo-1-[(5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl)amino]propan-2-yl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[(3R)-2-oxo-1-[(2S)-1-oxo-1-[(5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl)amino]propan-2-yl]pyrrolidin-3-yl]carbamate has a molecular weight of 473.44 g/mol, XLogP of 2.41, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-2-oxo-1-[(2S)-1-oxo-1-[(5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl)amino]propan-2-yl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 10576423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).