tert-butyl [(3S)-3-[[(1S)-1-phenylethyl]carbamoyl]piperazin-1-yl] carbonate

C18H27N3O4 — CID 70279641

IUPACtert-butyl [(3S)-3-[[(1S)-1-phenylethyl]carbamoyl]piperazin-1-yl] carbonate
SMILESC[C@H](NC(=O)[C@@H]1CN(OC(=O)OC(C)(C)C)CCN1)c1ccccc1
InChIInChI=1S/C18H27N3O4/c1-13(14-8-6-5-7-9-14)20-16(22)15-12-21(11-10-19-15)25-17(23)24-18(2,3)4/h5-9,13,15,19H,10-12H2,1-4H3,(H,20,22)/t13-,15-/m0/s1
InChIKeyASUKHDAKCXFODV-ZFWWWQNUSA-N
MW349.43 g/mol
LogP2.00
Rot. Bonds4

About tert-butyl [(3S)-3-[[(1S)-1-phenylethyl]carbamoyl]piperazin-1-yl] carbonate

tert-butyl [(3S)-3-[[(1S)-1-phenylethyl]carbamoyl]piperazin-1-yl] carbonate (PubChem CID 70279641) has the molecular formula C18H27N3O4 and a molecular weight of 349.43 g/mol. Its IUPAC name is tert-butyl [(3S)-3-[[(1S)-1-phenylethyl]carbamoyl]piperazin-1-yl] carbonate.

Molecular Properties

Compound Nametert-butyl [(3S)-3-[[(1S)-1-phenylethyl]carbamoyl]piperazin-1-yl] carbonate
PubChem CID70279641
Molecular FormulaC18H27N3O4
Molecular Weight349.43 g/mol
Exact Mass349.20
IUPAC Nametert-butyl [(3S)-3-[[(1S)-1-phenylethyl]carbamoyl]piperazin-1-yl] carbonate
SMILESC[C@H](NC(=O)[C@@H]1CN(OC(=O)OC(C)(C)C)CCN1)c1ccccc1
InChIInChI=1S/C18H27N3O4/c1-13(14-8-6-5-7-9-14)20-16(22)15-12-21(11-10-19-15)25-17(23)24-18(2,3)4/h5-9,13,15,19H,10-12H2,1-4H3,(H,20,22)/t13-,15-/m0/s1
InChIKeyASUKHDAKCXFODV-ZFWWWQNUSA-N
XLogP2.00
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl [(3S)-3-[[(1S)-1-phenylethyl]carbamoyl]piperazin-1-yl] carbonate?
The IUPAC name of tert-butyl [(3S)-3-[[(1S)-1-phenylethyl]carbamoyl]piperazin-1-yl] carbonate (CID 70279641) is tert-butyl [(3S)-3-[[(1S)-1-phenylethyl]carbamoyl]piperazin-1-yl] carbonate.
What is the SMILES notation for tert-butyl [(3S)-3-[[(1S)-1-phenylethyl]carbamoyl]piperazin-1-yl] carbonate?
The canonical SMILES for tert-butyl [(3S)-3-[[(1S)-1-phenylethyl]carbamoyl]piperazin-1-yl] carbonate is C[C@H](NC(=O)[C@@H]1CN(OC(=O)OC(C)(C)C)CCN1)c1ccccc1.
What is the InChIKey of tert-butyl [(3S)-3-[[(1S)-1-phenylethyl]carbamoyl]piperazin-1-yl] carbonate?
The InChIKey is ASUKHDAKCXFODV-ZFWWWQNUSA-N. The full InChI is InChI=1S/C18H27N3O4/c1-13(14-8-6-5-7-9-14)20-16(22)15-12-21(11-10-19-15)25-17(23)24-18(2,3)4/h5-9,13,15,19H,10-12H2,1-4H3,(H,20,22)/t13-,15-/m0/s1.
What are the key properties of tert-butyl [(3S)-3-[[(1S)-1-phenylethyl]carbamoyl]piperazin-1-yl] carbonate?
tert-butyl [(3S)-3-[[(1S)-1-phenylethyl]carbamoyl]piperazin-1-yl] carbonate has a molecular weight of 349.43 g/mol, XLogP of 2.00, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [(3S)-3-[[(1S)-1-phenylethyl]carbamoyl]piperazin-1-yl] carbonate is sourced from PubChem (CID 70279641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).