tert-butyl N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(1,1,3,3-tetrafluoropropan-2-yloxy)butan-2-yl]carbamate

C16H24F4N2O5 — CID 166170476

IUPACtert-butyl N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(1,1,3,3-tetrafluoropropan-2-yloxy)butan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)COC(C(F)F)C(F)F
InChIInChI=1S/C16H24F4N2O5/c1-16(2,3)27-15(25)22-9(6-8-4-5-21-14(8)24)10(23)7-26-11(12(17)18)13(19)20/h8-9,11-13H,4-7H2,1-3H3,(H,21,24)(H,22,25)/t8-,9-/m0/s1
InChIKeyIGGYWKGCTRBBGO-IUCAKERBSA-N
MW400.37 g/mol
LogP1.89
Rot. Bonds9

About tert-butyl N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(1,1,3,3-tetrafluoropropan-2-yloxy)butan-2-yl]carbamate

tert-butyl N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(1,1,3,3-tetrafluoropropan-2-yloxy)butan-2-yl]carbamate (PubChem CID 166170476) has the molecular formula C16H24F4N2O5 and a molecular weight of 400.37 g/mol. Its IUPAC name is tert-butyl N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(1,1,3,3-tetrafluoropropan-2-yloxy)butan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(1,1,3,3-tetrafluoropropan-2-yloxy)butan-2-yl]carbamate
PubChem CID166170476
Molecular FormulaC16H24F4N2O5
Molecular Weight400.37 g/mol
Exact Mass400.16
IUPAC Nametert-butyl N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(1,1,3,3-tetrafluoropropan-2-yloxy)butan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)COC(C(F)F)C(F)F
InChIInChI=1S/C16H24F4N2O5/c1-16(2,3)27-15(25)22-9(6-8-4-5-21-14(8)24)10(23)7-26-11(12(17)18)13(19)20/h8-9,11-13H,4-7H2,1-3H3,(H,21,24)(H,22,25)/t8-,9-/m0/s1
InChIKeyIGGYWKGCTRBBGO-IUCAKERBSA-N
XLogP1.89
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.37
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethane;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-oxopyrrolidin-3-yl)propanoate
CID 142046248
tert-butyl N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-4-en-2-yl]carbamate
CID 162695922
[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] benzoate
CID 162695583
2-[[3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(2-oxopyrrolidin-3-yl)propanoic acid
CID 175458087
tert-butyl N-[1-amino-1-oxo-3-(2-oxopiperidin-3-yl)propan-2-yl]carbamate
CID 167238360
tert-butyl N-[(2S)-3,4,4-trihydroxy-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]carbamate
CID 166936770
methyl 2-[[3-cyclobutyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
CID 175458211
[3-oxo-1-(2-oxopyrrolidin-3-yl)-4-(1,1,3,3-tetrafluoropropan-2-yloxy)butan-2-yl] carbamate
CID 175537602
(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoic acid
CID 91506525
tert-butyl N-[3-hydroxy-4-(methylamino)-4-oxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]carbamate
CID 157044319
tert-butyl N-[(2S)-4-(1,4-dioxo-3H-phthalazin-2-yl)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]carbamate
CID 11396292
tert-butyl N-[(2S)-1-[[(2S)-4-chloro-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]carbamate
CID 164544240

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(1,1,3,3-tetrafluoropropan-2-yloxy)butan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(1,1,3,3-tetrafluoropropan-2-yloxy)butan-2-yl]carbamate (CID 166170476) is tert-butyl N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(1,1,3,3-tetrafluoropropan-2-yloxy)butan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(1,1,3,3-tetrafluoropropan-2-yloxy)butan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(1,1,3,3-tetrafluoropropan-2-yloxy)butan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)COC(C(F)F)C(F)F.
What is the InChIKey of tert-butyl N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(1,1,3,3-tetrafluoropropan-2-yloxy)butan-2-yl]carbamate?
The InChIKey is IGGYWKGCTRBBGO-IUCAKERBSA-N. The full InChI is InChI=1S/C16H24F4N2O5/c1-16(2,3)27-15(25)22-9(6-8-4-5-21-14(8)24)10(23)7-26-11(12(17)18)13(19)20/h8-9,11-13H,4-7H2,1-3H3,(H,21,24)(H,22,25)/t8-,9-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(1,1,3,3-tetrafluoropropan-2-yloxy)butan-2-yl]carbamate?
tert-butyl N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(1,1,3,3-tetrafluoropropan-2-yloxy)butan-2-yl]carbamate has a molecular weight of 400.37 g/mol, XLogP of 1.89, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(1,1,3,3-tetrafluoropropan-2-yloxy)butan-2-yl]carbamate is sourced from PubChem (CID 166170476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).