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

C14H27N3O4 — CID 174990709

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

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

[(2S)-3-(4-acetylpiperazin-1-yl)-2-hydroxypropyl] N-tert-butylcarbamate (PubChem CID 174990709) has the molecular formula C14H27N3O4 and a molecular weight of 301.39 g/mol. Its IUPAC name is [(2S)-3-(4-acetylpiperazin-1-yl)-2-hydroxypropyl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[(2S)-3-(4-acetylpiperazin-1-yl)-2-hydroxypropyl] N-tert-butylcarbamate
PubChem CID174990709
Molecular FormulaC14H27N3O4
Molecular Weight301.39 g/mol
Exact Mass301.20
IUPAC Name[(2S)-3-(4-acetylpiperazin-1-yl)-2-hydroxypropyl] N-tert-butylcarbamate
SMILESCC(=O)N1CCN(C[C@H](O)COC(=O)NC(C)(C)C)CC1
InChIInChI=1S/C14H27N3O4/c1-11(18)17-7-5-16(6-8-17)9-12(19)10-21-13(20)15-14(2,3)4/h12,19H,5-10H2,1-4H3,(H,15,20)/t12-/m0/s1
InChIKeyITIVOCZPSHINDH-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 [(2S)-3-(4-acetylpiperazin-1-yl)-2-hydroxypropyl] N-tert-butylcarbamate?
The IUPAC name of [(2S)-3-(4-acetylpiperazin-1-yl)-2-hydroxypropyl] N-tert-butylcarbamate (CID 174990709) is [(2S)-3-(4-acetylpiperazin-1-yl)-2-hydroxypropyl] N-tert-butylcarbamate.
What is the SMILES notation for [(2S)-3-(4-acetylpiperazin-1-yl)-2-hydroxypropyl] N-tert-butylcarbamate?
The canonical SMILES for [(2S)-3-(4-acetylpiperazin-1-yl)-2-hydroxypropyl] N-tert-butylcarbamate is CC(=O)N1CCN(C[C@H](O)COC(=O)NC(C)(C)C)CC1.
What is the InChIKey of [(2S)-3-(4-acetylpiperazin-1-yl)-2-hydroxypropyl] N-tert-butylcarbamate?
The InChIKey is ITIVOCZPSHINDH-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H27N3O4/c1-11(18)17-7-5-16(6-8-17)9-12(19)10-21-13(20)15-14(2,3)4/h12,19H,5-10H2,1-4H3,(H,15,20)/t12-/m0/s1.
What are the key properties of [(2S)-3-(4-acetylpiperazin-1-yl)-2-hydroxypropyl] N-tert-butylcarbamate?
[(2S)-3-(4-acetylpiperazin-1-yl)-2-hydroxypropyl] N-tert-butylcarbamate 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 [(2S)-3-(4-acetylpiperazin-1-yl)-2-hydroxypropyl] N-tert-butylcarbamate is sourced from PubChem (CID 174990709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).