tert-butyl N-[1-[(3S)-2-[(6-fluoro-1H-indol-3-yl)methyl]-3-methylpyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;ethane

C26H40FN3O4 — CID 143838637

IUPACtert-butyl N-[1-[(3S)-2-[(6-fluoro-1H-indol-3-yl)methyl]-3-methylpyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;ethane
SMILESCC.COC(C)C(NC(=O)OC(C)(C)C)C(=O)N1CC[C@H](C)C1Cc1c[nH]c2cc(F)ccc12
InChIInChI=1S/C24H34FN3O4.C2H6/c1-14-9-10-28(20(14)11-16-13-26-19-12-17(25)7-8-18(16)19)22(29)21(15(2)31-6)27-23(30)32-24(3,4)5;1-2/h7-8,12-15,20-21,26H,9-11H2,1-6H3,(H,27,30);1-2H3/t14-,15?,20?,21?;/m0./s1
InChIKeySRUUTJLRBPHGEH-MSNFNZKTSA-N
MW477.62 g/mol
LogP5.04
Rot. Bonds6

About tert-butyl N-[1-[(3S)-2-[(6-fluoro-1H-indol-3-yl)methyl]-3-methylpyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;ethane

tert-butyl N-[1-[(3S)-2-[(6-fluoro-1H-indol-3-yl)methyl]-3-methylpyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;ethane (PubChem CID 143838637) has the molecular formula C26H40FN3O4 and a molecular weight of 477.62 g/mol. Its IUPAC name is tert-butyl N-[1-[(3S)-2-[(6-fluoro-1H-indol-3-yl)methyl]-3-methylpyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;ethane.

Molecular Properties

Compound Nametert-butyl N-[1-[(3S)-2-[(6-fluoro-1H-indol-3-yl)methyl]-3-methylpyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;ethane
PubChem CID143838637
Molecular FormulaC26H40FN3O4
Molecular Weight477.62 g/mol
Exact Mass477.30
IUPAC Nametert-butyl N-[1-[(3S)-2-[(6-fluoro-1H-indol-3-yl)methyl]-3-methylpyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;ethane
SMILESCC.COC(C)C(NC(=O)OC(C)(C)C)C(=O)N1CC[C@H](C)C1Cc1c[nH]c2cc(F)ccc12
InChIInChI=1S/C24H34FN3O4.C2H6/c1-14-9-10-28(20(14)11-16-13-26-19-12-17(25)7-8-18(16)19)22(29)21(15(2)31-6)27-23(30)32-24(3,4)5;1-2/h7-8,12-15,20-21,26H,9-11H2,1-6H3,(H,27,30);1-2H3/t14-,15?,20?,21?;/m0./s1
InChIKeySRUUTJLRBPHGEH-MSNFNZKTSA-N
XLogP5.04
TPSA83.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.62
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[1-[(3S)-2-[(6-fluoro-1H-indol-3-yl)methyl]-3-methylpyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;ethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(3S)-2-[(6-fluoro-1H-indol-3-yl)methyl]-3-methylpyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;ethane?
The IUPAC name of tert-butyl N-[1-[(3S)-2-[(6-fluoro-1H-indol-3-yl)methyl]-3-methylpyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;ethane (CID 143838637) is tert-butyl N-[1-[(3S)-2-[(6-fluoro-1H-indol-3-yl)methyl]-3-methylpyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;ethane.
What is the SMILES notation for tert-butyl N-[1-[(3S)-2-[(6-fluoro-1H-indol-3-yl)methyl]-3-methylpyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;ethane?
The canonical SMILES for tert-butyl N-[1-[(3S)-2-[(6-fluoro-1H-indol-3-yl)methyl]-3-methylpyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;ethane is CC.COC(C)C(NC(=O)OC(C)(C)C)C(=O)N1CC[C@H](C)C1Cc1c[nH]c2cc(F)ccc12.
What is the InChIKey of tert-butyl N-[1-[(3S)-2-[(6-fluoro-1H-indol-3-yl)methyl]-3-methylpyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;ethane?
The InChIKey is SRUUTJLRBPHGEH-MSNFNZKTSA-N. The full InChI is InChI=1S/C24H34FN3O4.C2H6/c1-14-9-10-28(20(14)11-16-13-26-19-12-17(25)7-8-18(16)19)22(29)21(15(2)31-6)27-23(30)32-24(3,4)5;1-2/h7-8,12-15,20-21,26H,9-11H2,1-6H3,(H,27,30);1-2H3/t14-,15?,20?,21?;/m0./s1.
What are the key properties of tert-butyl N-[1-[(3S)-2-[(6-fluoro-1H-indol-3-yl)methyl]-3-methylpyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;ethane?
tert-butyl N-[1-[(3S)-2-[(6-fluoro-1H-indol-3-yl)methyl]-3-methylpyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;ethane has a molecular weight of 477.62 g/mol, XLogP of 5.04, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[(3S)-2-[(6-fluoro-1H-indol-3-yl)methyl]-3-methylpyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;ethane is sourced from PubChem (CID 143838637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).