sodium;tert-butyl 3-oxo-4-(3-phenylpropyl)piperazine-1-carboxylate;hydride

C18H27N2NaO3 — CID 23682953

IUPACsodium;tert-butyl 3-oxo-4-(3-phenylpropyl)piperazine-1-carboxylate;hydride
SMILESCC(C)(C)OC(=O)N1CCN(CCCc2ccccc2)C(=O)C1.[H-].[Na+]
InChIInChI=1S/C18H26N2O3.Na.H/c1-18(2,3)23-17(22)20-13-12-19(16(21)14-20)11-7-10-15-8-5-4-6-9-15;;/h4-6,8-9H,7,10-14H2,1-3H3;;/q;+1;-1
InChIKeyHLDUAMOQFBBWAU-UHFFFAOYSA-N
MW342.41 g/mol
LogP-0.19
Rot. Bonds4

About sodium;tert-butyl 3-oxo-4-(3-phenylpropyl)piperazine-1-carboxylate;hydride

sodium;tert-butyl 3-oxo-4-(3-phenylpropyl)piperazine-1-carboxylate;hydride (PubChem CID 23682953) has the molecular formula C18H27N2NaO3 and a molecular weight of 342.41 g/mol. Its IUPAC name is sodium;tert-butyl 3-oxo-4-(3-phenylpropyl)piperazine-1-carboxylate;hydride.

Molecular Properties

Compound Namesodium;tert-butyl 3-oxo-4-(3-phenylpropyl)piperazine-1-carboxylate;hydride
PubChem CID23682953
Molecular FormulaC18H27N2NaO3
Molecular Weight342.41 g/mol
Exact Mass342.19
IUPAC Namesodium;tert-butyl 3-oxo-4-(3-phenylpropyl)piperazine-1-carboxylate;hydride
SMILESCC(C)(C)OC(=O)N1CCN(CCCc2ccccc2)C(=O)C1.[H-].[Na+]
InChIInChI=1S/C18H26N2O3.Na.H/c1-18(2,3)23-17(22)20-13-12-19(16(21)14-20)11-7-10-15-8-5-4-6-9-15;;/h4-6,8-9H,7,10-14H2,1-3H3;;/q;+1;-1
InChIKeyHLDUAMOQFBBWAU-UHFFFAOYSA-N
XLogP-0.19
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.41
LogP ≤ 5-0.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-[3-(4-cyanophenyl)propyl]-3-oxopiperazine-1-carboxylate
CID 167438769
tert-butyl 4-decyl-3-oxopiperazine-1-carboxylate
CID 70137747
tert-butyl 6-hydroxy-3-oxo-4-(2-phenylethyl)-1,4-diazepane-1-carboxylate
CID 118738680
tert-butyl 4-[[4-(2-aminoethyl)phenyl]methyl]-3-oxopiperazine-1-carboxylate
CID 59239841
tert-butyl 4-(5-phenylpentanoyl)piperazine-1-carboxylate
CID 110312066
tert-butyl 4-[3-(4-hydroxypiperidin-1-yl)propyl]-3-oxopiperazine-1-carboxylate
CID 66999518
tert-butyl 3-oxo-4-(pyridin-4-ylmethyl)piperazine-1-carboxylate
CID 71304664
tert-butyl 4-benzyl-6-oxo-1,4-diazepane-1-carboxylate
CID 170905720
tert-butyl 4-[N'-(3-phenylpropyl)carbamimidoyl]piperazine-1-carboxylate
CID 111024926
tert-butyl 4-[(1R)-2-hydroxy-1-phenylethyl]-3-oxopiperazine-1-carboxylate
CID 11045432
tert-butyl 4-[(1-benzylimidazo[4,5-b]pyridin-2-yl)methyl]-3-oxopiperazine-1-carboxylate
CID 71731167
tert-butyl 4-[(4-nitrophenyl)methyl]-3-oxopiperazine-1-carboxylate
CID 23447601

Frequently Asked Questions

What is the IUPAC name of sodium;tert-butyl 3-oxo-4-(3-phenylpropyl)piperazine-1-carboxylate;hydride?
The IUPAC name of sodium;tert-butyl 3-oxo-4-(3-phenylpropyl)piperazine-1-carboxylate;hydride (CID 23682953) is sodium;tert-butyl 3-oxo-4-(3-phenylpropyl)piperazine-1-carboxylate;hydride.
What is the SMILES notation for sodium;tert-butyl 3-oxo-4-(3-phenylpropyl)piperazine-1-carboxylate;hydride?
The canonical SMILES for sodium;tert-butyl 3-oxo-4-(3-phenylpropyl)piperazine-1-carboxylate;hydride is CC(C)(C)OC(=O)N1CCN(CCCc2ccccc2)C(=O)C1.[H-].[Na+].
What is the InChIKey of sodium;tert-butyl 3-oxo-4-(3-phenylpropyl)piperazine-1-carboxylate;hydride?
The InChIKey is HLDUAMOQFBBWAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O3.Na.H/c1-18(2,3)23-17(22)20-13-12-19(16(21)14-20)11-7-10-15-8-5-4-6-9-15;;/h4-6,8-9H,7,10-14H2,1-3H3;;/q;+1;-1.
What are the key properties of sodium;tert-butyl 3-oxo-4-(3-phenylpropyl)piperazine-1-carboxylate;hydride?
sodium;tert-butyl 3-oxo-4-(3-phenylpropyl)piperazine-1-carboxylate;hydride has a molecular weight of 342.41 g/mol, XLogP of -0.19, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;tert-butyl 3-oxo-4-(3-phenylpropyl)piperazine-1-carboxylate;hydride is sourced from PubChem (CID 23682953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).