tert-butyl N-[(2S)-1-[4-(2-fluoro-2-methylpropyl)piperazin-1-yl]-3-methoxy-1-oxopropan-2-yl]carbamate

C17H32FN3O4 — CID 166085554

IUPACtert-butyl N-[(2S)-1-[4-(2-fluoro-2-methylpropyl)piperazin-1-yl]-3-methoxy-1-oxopropan-2-yl]carbamate
SMILESCOC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCN(CC(C)(C)F)CC1
InChIInChI=1S/C17H32FN3O4/c1-16(2,3)25-15(23)19-13(11-24-6)14(22)21-9-7-20(8-10-21)12-17(4,5)18/h13H,7-12H2,1-6H3,(H,19,23)/t13-/m0/s1
InChIKeyHULBEKPFMYFMMX-ZDUSSCGKSA-N
MW361.46 g/mol
LogP1.42
Rot. Bonds6

About tert-butyl N-[(2S)-1-[4-(2-fluoro-2-methylpropyl)piperazin-1-yl]-3-methoxy-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[4-(2-fluoro-2-methylpropyl)piperazin-1-yl]-3-methoxy-1-oxopropan-2-yl]carbamate (PubChem CID 166085554) has the molecular formula C17H32FN3O4 and a molecular weight of 361.46 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[4-(2-fluoro-2-methylpropyl)piperazin-1-yl]-3-methoxy-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[4-(2-fluoro-2-methylpropyl)piperazin-1-yl]-3-methoxy-1-oxopropan-2-yl]carbamate
PubChem CID166085554
Molecular FormulaC17H32FN3O4
Molecular Weight361.46 g/mol
Exact Mass361.24
IUPAC Nametert-butyl N-[(2S)-1-[4-(2-fluoro-2-methylpropyl)piperazin-1-yl]-3-methoxy-1-oxopropan-2-yl]carbamate
SMILESCOC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCN(CC(C)(C)F)CC1
InChIInChI=1S/C17H32FN3O4/c1-16(2,3)25-15(23)19-13(11-24-6)14(22)21-9-7-20(8-10-21)12-17(4,5)18/h13H,7-12H2,1-6H3,(H,19,23)/t13-/m0/s1
InChIKeyHULBEKPFMYFMMX-ZDUSSCGKSA-N
XLogP1.42
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.46
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[4-(2-fluoro-2-methylpropyl)piperazin-1-yl]-3-methoxy-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[4-(2-fluoro-2-methylpropyl)piperazin-1-yl]-3-methoxy-1-oxopropan-2-yl]carbamate (CID 166085554) is tert-butyl N-[(2S)-1-[4-(2-fluoro-2-methylpropyl)piperazin-1-yl]-3-methoxy-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[4-(2-fluoro-2-methylpropyl)piperazin-1-yl]-3-methoxy-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[4-(2-fluoro-2-methylpropyl)piperazin-1-yl]-3-methoxy-1-oxopropan-2-yl]carbamate is COC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCN(CC(C)(C)F)CC1.
What is the InChIKey of tert-butyl N-[(2S)-1-[4-(2-fluoro-2-methylpropyl)piperazin-1-yl]-3-methoxy-1-oxopropan-2-yl]carbamate?
The InChIKey is HULBEKPFMYFMMX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H32FN3O4/c1-16(2,3)25-15(23)19-13(11-24-6)14(22)21-9-7-20(8-10-21)12-17(4,5)18/h13H,7-12H2,1-6H3,(H,19,23)/t13-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[4-(2-fluoro-2-methylpropyl)piperazin-1-yl]-3-methoxy-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[4-(2-fluoro-2-methylpropyl)piperazin-1-yl]-3-methoxy-1-oxopropan-2-yl]carbamate has a molecular weight of 361.46 g/mol, XLogP of 1.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[4-(2-fluoro-2-methylpropyl)piperazin-1-yl]-3-methoxy-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 166085554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).