tert-butyl 4-(hexylcarbamoyl)piperazine-1-carboxylate

C16H31N3O3 — CID 46743121

IUPACtert-butyl 4-(hexylcarbamoyl)piperazine-1-carboxylate
SMILESCCCCCCNC(=O)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H31N3O3/c1-5-6-7-8-9-17-14(20)18-10-12-19(13-11-18)15(21)22-16(2,3)4/h5-13H2,1-4H3,(H,17,20)
InChIKeyGTCUUBXUZWVLOD-UHFFFAOYSA-N
MW313.44 g/mol
LogP2.83
Rot. Bonds5

About tert-butyl 4-(hexylcarbamoyl)piperazine-1-carboxylate

tert-butyl 4-(hexylcarbamoyl)piperazine-1-carboxylate (PubChem CID 46743121) has the molecular formula C16H31N3O3 and a molecular weight of 313.44 g/mol. Its IUPAC name is tert-butyl 4-(hexylcarbamoyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(hexylcarbamoyl)piperazine-1-carboxylate
PubChem CID46743121
Molecular FormulaC16H31N3O3
Molecular Weight313.44 g/mol
Exact Mass313.24
IUPAC Nametert-butyl 4-(hexylcarbamoyl)piperazine-1-carboxylate
SMILESCCCCCCNC(=O)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H31N3O3/c1-5-6-7-8-9-17-14(20)18-10-12-19(13-11-18)15(21)22-16(2,3)4/h5-13H2,1-4H3,(H,17,20)
InChIKeyGTCUUBXUZWVLOD-UHFFFAOYSA-N
XLogP2.83
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-(heptylcarbamoyl)piperidine-1-carboxylate
CID 4268905
tert-butyl 4-(3-oxobutylcarbamoyl)piperazine-1-carboxylate
CID 108895304
tert-butyl 4-[(3-ethoxy-3-oxopropyl)carbamoyl]piperazine-1-carboxylate
CID 127591993
tert-butyl 4-[2-(pentylamino)ethyl]piperazine-1-carboxylate
CID 103916751
N-butylaziridine-1-carboxamide
CID 55206947
tert-butyl 4-(heptylamino)-4-methylpiperidine-1-carboxylate
CID 107254416
tert-butyl 16-[2-(dodecylamino)-2-oxoethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane-7-carboxylate
CID 164524196
tert-butyl N-nonylcarbamate;ethane
CID 168941348
tert-butyl 4-[(pentylamino)methyl]piperidine-1-carboxylate
CID 79697806
N-[6-(aziridine-1-carbonylamino)hexyl]aziridine-1-carboxamide
CID 16758
tert-butyl (3R,4S)-3-(hexylcarbamoyl)-4-hydroxypyrrolidine-1-carboxylate
CID 167357096
tert-butyl 4-[2-(butylamino)ethyl]piperazine-1-carboxylate
CID 107243538

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(hexylcarbamoyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(hexylcarbamoyl)piperazine-1-carboxylate (CID 46743121) is tert-butyl 4-(hexylcarbamoyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(hexylcarbamoyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(hexylcarbamoyl)piperazine-1-carboxylate is CCCCCCNC(=O)N1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-(hexylcarbamoyl)piperazine-1-carboxylate?
The InChIKey is GTCUUBXUZWVLOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O3/c1-5-6-7-8-9-17-14(20)18-10-12-19(13-11-18)15(21)22-16(2,3)4/h5-13H2,1-4H3,(H,17,20).
What are the key properties of tert-butyl 4-(hexylcarbamoyl)piperazine-1-carboxylate?
tert-butyl 4-(hexylcarbamoyl)piperazine-1-carboxylate has a molecular weight of 313.44 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(hexylcarbamoyl)piperazine-1-carboxylate is sourced from PubChem (CID 46743121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).