N-butan-2-yloxan-3-amine;tert-butyl 5-amino-4-(7-fluoro-6-methyl-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate

C27H42FN3O5 — CID 169190884

IUPACN-butan-2-yloxan-3-amine;tert-butyl 5-amino-4-(7-fluoro-6-methyl-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate
SMILESCCC(C)NC1CCCOC1.Cc1ccc2c(c1F)CN(C(CCC(=O)OC(C)(C)C)C(N)=O)C2=O
InChIInChI=1S/C18H23FN2O4.C9H19NO/c1-10-5-6-11-12(15(10)19)9-21(17(11)24)13(16(20)23)7-8-14(22)25-18(2,3)4;1-3-8(2)10-9-5-4-6-11-7-9/h5-6,13H,7-9H2,1-4H3,(H2,20,23);8-10H,3-7H2,1-2H3
InChIKeyUYQSDSTVXZVFOJ-UHFFFAOYSA-N
MW507.65 g/mol
LogP3.62
Rot. Bonds8

About N-butan-2-yloxan-3-amine;tert-butyl 5-amino-4-(7-fluoro-6-methyl-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate

N-butan-2-yloxan-3-amine;tert-butyl 5-amino-4-(7-fluoro-6-methyl-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate (PubChem CID 169190884) has the molecular formula C27H42FN3O5 and a molecular weight of 507.65 g/mol. Its IUPAC name is N-butan-2-yloxan-3-amine;tert-butyl 5-amino-4-(7-fluoro-6-methyl-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate.

Molecular Properties

Compound NameN-butan-2-yloxan-3-amine;tert-butyl 5-amino-4-(7-fluoro-6-methyl-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate
PubChem CID169190884
Molecular FormulaC27H42FN3O5
Molecular Weight507.65 g/mol
Exact Mass507.31
IUPAC NameN-butan-2-yloxan-3-amine;tert-butyl 5-amino-4-(7-fluoro-6-methyl-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate
SMILESCCC(C)NC1CCCOC1.Cc1ccc2c(c1F)CN(C(CCC(=O)OC(C)(C)C)C(N)=O)C2=O
InChIInChI=1S/C18H23FN2O4.C9H19NO/c1-10-5-6-11-12(15(10)19)9-21(17(11)24)13(16(20)23)7-8-14(22)25-18(2,3)4;1-3-8(2)10-9-5-4-6-11-7-9/h5-6,13H,7-9H2,1-4H3,(H2,20,23);8-10H,3-7H2,1-2H3
InChIKeyUYQSDSTVXZVFOJ-UHFFFAOYSA-N
XLogP3.62
TPSA110.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.65
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

tert-butyl (4S)-5-amino-4-[6-[[(2R,3S)-3-(5,5-difluoropentan-2-ylamino)oxan-2-yl]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
CID 169068097
5-amino-4-(7-fluoro-6-methyl-3-oxo-1H-isoindol-2-yl)-5-oxopentanoic acid;N-[4-(difluoromethoxy)cyclohexyl]oxan-3-amine
CID 169191048
tert-butyl 5-amino-4-(6-methyl-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate
CID 159945708
tert-butyl 5-amino-4-(7-bromo-5-fluoro-6-methyl-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate
CID 146547401
tert-butyl (4S)-5-amino-4-(7-iodo-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate
CID 164592171
tert-butyl (4S)-5-amino-4-(5-methyl-6-oxo-3,8-dihydro-2H-furo[2,3-e]isoindol-7-yl)-5-oxopentanoate
CID 170729553
tert-butyl 5-amino-4-[6-[2-methyl-5-(1-methylpiperidin-4-yl)-1,3-oxazol-4-yl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
CID 177240906
tert-butyl (4S)-5-amino-5-oxo-4-(3-oxo-6-piperidin-1-yl-1H-isoindol-2-yl)pentanoate
CID 174272915
tert-butyl (3S)-3-[[2-[1-amino-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]oxy]pyrrolidine-1-carboxylate
CID 134579943
tert-butyl (4S)-5-amino-5-oxo-4-(3-oxo-7-prop-2-enoxy-1H-isoindol-2-yl)pentanoate
CID 134579368
7-[(2S)-1-amino-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-1'-carboxylic acid
CID 170172095
tert-butyl (4S)-5-amino-4-(7-nitro-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate
CID 121314608

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yloxan-3-amine;tert-butyl 5-amino-4-(7-fluoro-6-methyl-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate?
The IUPAC name of N-butan-2-yloxan-3-amine;tert-butyl 5-amino-4-(7-fluoro-6-methyl-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate (CID 169190884) is N-butan-2-yloxan-3-amine;tert-butyl 5-amino-4-(7-fluoro-6-methyl-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate.
What is the SMILES notation for N-butan-2-yloxan-3-amine;tert-butyl 5-amino-4-(7-fluoro-6-methyl-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate?
The canonical SMILES for N-butan-2-yloxan-3-amine;tert-butyl 5-amino-4-(7-fluoro-6-methyl-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate is CCC(C)NC1CCCOC1.Cc1ccc2c(c1F)CN(C(CCC(=O)OC(C)(C)C)C(N)=O)C2=O.
What is the InChIKey of N-butan-2-yloxan-3-amine;tert-butyl 5-amino-4-(7-fluoro-6-methyl-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate?
The InChIKey is UYQSDSTVXZVFOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN2O4.C9H19NO/c1-10-5-6-11-12(15(10)19)9-21(17(11)24)13(16(20)23)7-8-14(22)25-18(2,3)4;1-3-8(2)10-9-5-4-6-11-7-9/h5-6,13H,7-9H2,1-4H3,(H2,20,23);8-10H,3-7H2,1-2H3.
What are the key properties of N-butan-2-yloxan-3-amine;tert-butyl 5-amino-4-(7-fluoro-6-methyl-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate?
N-butan-2-yloxan-3-amine;tert-butyl 5-amino-4-(7-fluoro-6-methyl-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate has a molecular weight of 507.65 g/mol, XLogP of 3.62, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yloxan-3-amine;tert-butyl 5-amino-4-(7-fluoro-6-methyl-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate is sourced from PubChem (CID 169190884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).