tert-butyl N-[4-(3,3-difluoroazetidin-1-yl)-3,4-dioxo-1-(2-oxopiperidin-3-yl)butan-2-yl]carbamate;ethane

C19H31F2N3O5 — CID 168941896

IUPACtert-butyl N-[4-(3,3-difluoroazetidin-1-yl)-3,4-dioxo-1-(2-oxopiperidin-3-yl)butan-2-yl]carbamate;ethane
SMILESCC.CC(C)(C)OC(=O)NC(CC1CCCNC1=O)C(=O)C(=O)N1CC(F)(F)C1
InChIInChI=1S/C17H25F2N3O5.C2H6/c1-16(2,3)27-15(26)21-11(7-10-5-4-6-20-13(10)24)12(23)14(25)22-8-17(18,19)9-22;1-2/h10-11H,4-9H2,1-3H3,(H,20,24)(H,21,26);1-2H3
InChIKeyKIBVIZNZYXSWRI-UHFFFAOYSA-N
MW419.47 g/mol
LogP1.87
Rot. Bonds5

About tert-butyl N-[4-(3,3-difluoroazetidin-1-yl)-3,4-dioxo-1-(2-oxopiperidin-3-yl)butan-2-yl]carbamate;ethane

tert-butyl N-[4-(3,3-difluoroazetidin-1-yl)-3,4-dioxo-1-(2-oxopiperidin-3-yl)butan-2-yl]carbamate;ethane (PubChem CID 168941896) has the molecular formula C19H31F2N3O5 and a molecular weight of 419.47 g/mol. Its IUPAC name is tert-butyl N-[4-(3,3-difluoroazetidin-1-yl)-3,4-dioxo-1-(2-oxopiperidin-3-yl)butan-2-yl]carbamate;ethane.

Molecular Properties

Compound Nametert-butyl N-[4-(3,3-difluoroazetidin-1-yl)-3,4-dioxo-1-(2-oxopiperidin-3-yl)butan-2-yl]carbamate;ethane
PubChem CID168941896
Molecular FormulaC19H31F2N3O5
Molecular Weight419.47 g/mol
Exact Mass419.22
IUPAC Nametert-butyl N-[4-(3,3-difluoroazetidin-1-yl)-3,4-dioxo-1-(2-oxopiperidin-3-yl)butan-2-yl]carbamate;ethane
SMILESCC.CC(C)(C)OC(=O)NC(CC1CCCNC1=O)C(=O)C(=O)N1CC(F)(F)C1
InChIInChI=1S/C17H25F2N3O5.C2H6/c1-16(2,3)27-15(26)21-11(7-10-5-4-6-20-13(10)24)12(23)14(25)22-8-17(18,19)9-22;1-2/h10-11H,4-9H2,1-3H3,(H,20,24)(H,21,26);1-2H3
InChIKeyKIBVIZNZYXSWRI-UHFFFAOYSA-N
XLogP1.87
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.47
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(2S)-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]carbamate
CID 177068195
tert-butyl N-[1-amino-1-oxo-3-(2-oxopiperidin-3-yl)propan-2-yl]carbamate
CID 167238360
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
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
tert-butyl N-[1-oxo-3-(2-oxopiperidin-3-yl)-1-[(6-oxo-1H-pyridin-3-yl)amino]propan-2-yl]carbamate
CID 166390870
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
2-[[3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(2-oxopyrrolidin-3-yl)propanoic acid
CID 175458087
methyl 2-[[3-cyclobutyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
CID 175458211
tert-butyl N-[(2S)-1-[[(2S)-4-chloro-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-propan-2-ylamino]-1-oxopropan-2-yl]carbamate
CID 167142242
tert-butyl (3S,6S)-2,2-difluoro-6-[[(2S)-1-methoxy-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]carbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate
CID 162695304
tert-butyl N-[1-[(3S)-2-oxopiperidin-3-yl]-4-phenylbut-3-yn-2-yl]carbamate
CID 172548452

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(3,3-difluoroazetidin-1-yl)-3,4-dioxo-1-(2-oxopiperidin-3-yl)butan-2-yl]carbamate;ethane?
The IUPAC name of tert-butyl N-[4-(3,3-difluoroazetidin-1-yl)-3,4-dioxo-1-(2-oxopiperidin-3-yl)butan-2-yl]carbamate;ethane (CID 168941896) is tert-butyl N-[4-(3,3-difluoroazetidin-1-yl)-3,4-dioxo-1-(2-oxopiperidin-3-yl)butan-2-yl]carbamate;ethane.
What is the SMILES notation for tert-butyl N-[4-(3,3-difluoroazetidin-1-yl)-3,4-dioxo-1-(2-oxopiperidin-3-yl)butan-2-yl]carbamate;ethane?
The canonical SMILES for tert-butyl N-[4-(3,3-difluoroazetidin-1-yl)-3,4-dioxo-1-(2-oxopiperidin-3-yl)butan-2-yl]carbamate;ethane is CC.CC(C)(C)OC(=O)NC(CC1CCCNC1=O)C(=O)C(=O)N1CC(F)(F)C1.
What is the InChIKey of tert-butyl N-[4-(3,3-difluoroazetidin-1-yl)-3,4-dioxo-1-(2-oxopiperidin-3-yl)butan-2-yl]carbamate;ethane?
The InChIKey is KIBVIZNZYXSWRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F2N3O5.C2H6/c1-16(2,3)27-15(26)21-11(7-10-5-4-6-20-13(10)24)12(23)14(25)22-8-17(18,19)9-22;1-2/h10-11H,4-9H2,1-3H3,(H,20,24)(H,21,26);1-2H3.
What are the key properties of tert-butyl N-[4-(3,3-difluoroazetidin-1-yl)-3,4-dioxo-1-(2-oxopiperidin-3-yl)butan-2-yl]carbamate;ethane?
tert-butyl N-[4-(3,3-difluoroazetidin-1-yl)-3,4-dioxo-1-(2-oxopiperidin-3-yl)butan-2-yl]carbamate;ethane has a molecular weight of 419.47 g/mol, XLogP of 1.87, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(3,3-difluoroazetidin-1-yl)-3,4-dioxo-1-(2-oxopiperidin-3-yl)butan-2-yl]carbamate;ethane is sourced from PubChem (CID 168941896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).