tert-butyl N-[(2S)-1-[4-(5-fluoro-2,3-dihydroindol-1-yl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C23H34FN3O3 — CID 67530000

IUPACtert-butyl N-[(2S)-1-[4-(5-fluoro-2,3-dihydroindol-1-yl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(N2CCc3cc(F)ccc32)CC1
InChIInChI=1S/C23H34FN3O3/c1-15(2)20(25-22(29)30-23(3,4)5)21(28)26-11-9-18(10-12-26)27-13-8-16-14-17(24)6-7-19(16)27/h6-7,14-15,18,20H,8-13H2,1-5H3,(H,25,29)/t20-/m0/s1
InChIKeyGRTNUGMMMSMKHL-FQEVSTJZSA-N
MW419.54 g/mol
LogP3.73
Rot. Bonds4

About tert-butyl N-[(2S)-1-[4-(5-fluoro-2,3-dihydroindol-1-yl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-1-[4-(5-fluoro-2,3-dihydroindol-1-yl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 67530000) has the molecular formula C23H34FN3O3 and a molecular weight of 419.54 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[4-(5-fluoro-2,3-dihydroindol-1-yl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[4-(5-fluoro-2,3-dihydroindol-1-yl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID67530000
Molecular FormulaC23H34FN3O3
Molecular Weight419.54 g/mol
Exact Mass419.26
IUPAC Nametert-butyl N-[(2S)-1-[4-(5-fluoro-2,3-dihydroindol-1-yl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(N2CCc3cc(F)ccc32)CC1
InChIInChI=1S/C23H34FN3O3/c1-15(2)20(25-22(29)30-23(3,4)5)21(28)26-11-9-18(10-12-26)27-13-8-16-14-17(24)6-7-19(16)27/h6-7,14-15,18,20H,8-13H2,1-5H3,(H,25,29)/t20-/m0/s1
InChIKeyGRTNUGMMMSMKHL-FQEVSTJZSA-N
XLogP3.73
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.54
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[4-(5-fluoro-2,3-dihydroindol-1-yl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[4-(5-fluoro-2,3-dihydroindol-1-yl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 67530000) is tert-butyl N-[(2S)-1-[4-(5-fluoro-2,3-dihydroindol-1-yl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[4-(5-fluoro-2,3-dihydroindol-1-yl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[4-(5-fluoro-2,3-dihydroindol-1-yl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(N2CCc3cc(F)ccc32)CC1.
What is the InChIKey of tert-butyl N-[(2S)-1-[4-(5-fluoro-2,3-dihydroindol-1-yl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is GRTNUGMMMSMKHL-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H34FN3O3/c1-15(2)20(25-22(29)30-23(3,4)5)21(28)26-11-9-18(10-12-26)27-13-8-16-14-17(24)6-7-19(16)27/h6-7,14-15,18,20H,8-13H2,1-5H3,(H,25,29)/t20-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[4-(5-fluoro-2,3-dihydroindol-1-yl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[4-(5-fluoro-2,3-dihydroindol-1-yl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 419.54 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[4-(5-fluoro-2,3-dihydroindol-1-yl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 67530000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).