benzyl N-[3-[(2R,5S)-3,6-dioxo-5-propan-2-ylpiperazin-2-yl]propyl]carbamate

C18H25N3O4 — CID 71454122

IUPACbenzyl N-[3-[(2R,5S)-3,6-dioxo-5-propan-2-ylpiperazin-2-yl]propyl]carbamate
SMILESCC(C)[C@@H]1NC(=O)[C@@H](CCCNC(=O)OCc2ccccc2)NC1=O
InChIInChI=1S/C18H25N3O4/c1-12(2)15-17(23)20-14(16(22)21-15)9-6-10-19-18(24)25-11-13-7-4-3-5-8-13/h3-5,7-8,12,14-15H,6,9-11H2,1-2H3,(H,19,24)(H,20,23)(H,21,22)/t14-,15+/m1/s1
InChIKeyWWJBNTAMIRTGME-CABCVRRESA-N
MW347.42 g/mol
LogP1.33
Rot. Bonds7

About benzyl N-[3-[(2R,5S)-3,6-dioxo-5-propan-2-ylpiperazin-2-yl]propyl]carbamate

benzyl N-[3-[(2R,5S)-3,6-dioxo-5-propan-2-ylpiperazin-2-yl]propyl]carbamate (PubChem CID 71454122) has the molecular formula C18H25N3O4 and a molecular weight of 347.42 g/mol. Its IUPAC name is benzyl N-[3-[(2R,5S)-3,6-dioxo-5-propan-2-ylpiperazin-2-yl]propyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-[(2R,5S)-3,6-dioxo-5-propan-2-ylpiperazin-2-yl]propyl]carbamate
PubChem CID71454122
Molecular FormulaC18H25N3O4
Molecular Weight347.42 g/mol
Exact Mass347.18
IUPAC Namebenzyl N-[3-[(2R,5S)-3,6-dioxo-5-propan-2-ylpiperazin-2-yl]propyl]carbamate
SMILESCC(C)[C@@H]1NC(=O)[C@@H](CCCNC(=O)OCc2ccccc2)NC1=O
InChIInChI=1S/C18H25N3O4/c1-12(2)15-17(23)20-14(16(22)21-15)9-6-10-19-18(24)25-11-13-7-4-3-5-8-13/h3-5,7-8,12,14-15H,6,9-11H2,1-2H3,(H,19,24)(H,20,23)(H,21,22)/t14-,15+/m1/s1
InChIKeyWWJBNTAMIRTGME-CABCVRRESA-N
XLogP1.33
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-[(2R,5S)-3,6-dioxo-5-propan-2-ylpiperazin-2-yl]propyl]carbamate?
The IUPAC name of benzyl N-[3-[(2R,5S)-3,6-dioxo-5-propan-2-ylpiperazin-2-yl]propyl]carbamate (CID 71454122) is benzyl N-[3-[(2R,5S)-3,6-dioxo-5-propan-2-ylpiperazin-2-yl]propyl]carbamate.
What is the SMILES notation for benzyl N-[3-[(2R,5S)-3,6-dioxo-5-propan-2-ylpiperazin-2-yl]propyl]carbamate?
The canonical SMILES for benzyl N-[3-[(2R,5S)-3,6-dioxo-5-propan-2-ylpiperazin-2-yl]propyl]carbamate is CC(C)[C@@H]1NC(=O)[C@@H](CCCNC(=O)OCc2ccccc2)NC1=O.
What is the InChIKey of benzyl N-[3-[(2R,5S)-3,6-dioxo-5-propan-2-ylpiperazin-2-yl]propyl]carbamate?
The InChIKey is WWJBNTAMIRTGME-CABCVRRESA-N. The full InChI is InChI=1S/C18H25N3O4/c1-12(2)15-17(23)20-14(16(22)21-15)9-6-10-19-18(24)25-11-13-7-4-3-5-8-13/h3-5,7-8,12,14-15H,6,9-11H2,1-2H3,(H,19,24)(H,20,23)(H,21,22)/t14-,15+/m1/s1.
What are the key properties of benzyl N-[3-[(2R,5S)-3,6-dioxo-5-propan-2-ylpiperazin-2-yl]propyl]carbamate?
benzyl N-[3-[(2R,5S)-3,6-dioxo-5-propan-2-ylpiperazin-2-yl]propyl]carbamate has a molecular weight of 347.42 g/mol, XLogP of 1.33, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-[(2R,5S)-3,6-dioxo-5-propan-2-ylpiperazin-2-yl]propyl]carbamate is sourced from PubChem (CID 71454122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).