tert-butyl N-[(2S)-3-(4-acetylpiperazin-1-yl)-2-hydroxypropyl]carbamate

C14H27N3O4 — CID 118506942

IUPACtert-butyl N-[(2S)-3-(4-acetylpiperazin-1-yl)-2-hydroxypropyl]carbamate
SMILESCC(=O)N1CCN(C[C@@H](O)CNC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C14H27N3O4/c1-11(18)17-7-5-16(6-8-17)10-12(19)9-15-13(20)21-14(2,3)4/h12,19H,5-10H2,1-4H3,(H,15,20)/t12-/m0/s1
InChIKeyFDYIQXGINXBONF-LBPRGKRZSA-N
MW301.39 g/mol
LogP0.04
Rot. Bonds4

About tert-butyl N-[(2S)-3-(4-acetylpiperazin-1-yl)-2-hydroxypropyl]carbamate

tert-butyl N-[(2S)-3-(4-acetylpiperazin-1-yl)-2-hydroxypropyl]carbamate (PubChem CID 118506942) has the molecular formula C14H27N3O4 and a molecular weight of 301.39 g/mol. Its IUPAC name is tert-butyl N-[(2S)-3-(4-acetylpiperazin-1-yl)-2-hydroxypropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-3-(4-acetylpiperazin-1-yl)-2-hydroxypropyl]carbamate
PubChem CID118506942
Molecular FormulaC14H27N3O4
Molecular Weight301.39 g/mol
Exact Mass301.20
IUPAC Nametert-butyl N-[(2S)-3-(4-acetylpiperazin-1-yl)-2-hydroxypropyl]carbamate
SMILESCC(=O)N1CCN(C[C@@H](O)CNC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C14H27N3O4/c1-11(18)17-7-5-16(6-8-17)10-12(19)9-15-13(20)21-14(2,3)4/h12,19H,5-10H2,1-4H3,(H,15,20)/t12-/m0/s1
InChIKeyFDYIQXGINXBONF-LBPRGKRZSA-N
XLogP0.04
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 50.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-3-(4-acetylpiperazin-1-yl)-2-hydroxypropyl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-3-(4-acetylpiperazin-1-yl)-2-hydroxypropyl]carbamate (CID 118506942) is tert-butyl N-[(2S)-3-(4-acetylpiperazin-1-yl)-2-hydroxypropyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-3-(4-acetylpiperazin-1-yl)-2-hydroxypropyl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-3-(4-acetylpiperazin-1-yl)-2-hydroxypropyl]carbamate is CC(=O)N1CCN(C[C@@H](O)CNC(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl N-[(2S)-3-(4-acetylpiperazin-1-yl)-2-hydroxypropyl]carbamate?
The InChIKey is FDYIQXGINXBONF-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H27N3O4/c1-11(18)17-7-5-16(6-8-17)10-12(19)9-15-13(20)21-14(2,3)4/h12,19H,5-10H2,1-4H3,(H,15,20)/t12-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-3-(4-acetylpiperazin-1-yl)-2-hydroxypropyl]carbamate?
tert-butyl N-[(2S)-3-(4-acetylpiperazin-1-yl)-2-hydroxypropyl]carbamate has a molecular weight of 301.39 g/mol, XLogP of 0.04, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-3-(4-acetylpiperazin-1-yl)-2-hydroxypropyl]carbamate is sourced from PubChem (CID 118506942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).