tert-butyl N-[5-amino-6-[4-(2-fluoroethylcarbamoyl)piperazin-1-yl]-6-oxohexyl]carbamate

C18H34FN5O4 — CID 175113389

IUPACtert-butyl N-[5-amino-6-[4-(2-fluoroethylcarbamoyl)piperazin-1-yl]-6-oxohexyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCC(N)C(=O)N1CCN(C(=O)NCCF)CC1
InChIInChI=1S/C18H34FN5O4/c1-18(2,3)28-17(27)22-8-5-4-6-14(20)15(25)23-10-12-24(13-11-23)16(26)21-9-7-19/h14H,4-13,20H2,1-3H3,(H,21,26)(H,22,27)
InChIKeySOABFOXNTRGQIZ-UHFFFAOYSA-N
MW403.50 g/mol
LogP0.83
Rot. Bonds8

About tert-butyl N-[5-amino-6-[4-(2-fluoroethylcarbamoyl)piperazin-1-yl]-6-oxohexyl]carbamate

tert-butyl N-[5-amino-6-[4-(2-fluoroethylcarbamoyl)piperazin-1-yl]-6-oxohexyl]carbamate (PubChem CID 175113389) has the molecular formula C18H34FN5O4 and a molecular weight of 403.50 g/mol. Its IUPAC name is tert-butyl N-[5-amino-6-[4-(2-fluoroethylcarbamoyl)piperazin-1-yl]-6-oxohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-amino-6-[4-(2-fluoroethylcarbamoyl)piperazin-1-yl]-6-oxohexyl]carbamate
PubChem CID175113389
Molecular FormulaC18H34FN5O4
Molecular Weight403.50 g/mol
Exact Mass403.26
IUPAC Nametert-butyl N-[5-amino-6-[4-(2-fluoroethylcarbamoyl)piperazin-1-yl]-6-oxohexyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCC(N)C(=O)N1CCN(C(=O)NCCF)CC1
InChIInChI=1S/C18H34FN5O4/c1-18(2,3)28-17(27)22-8-5-4-6-14(20)15(25)23-10-12-24(13-11-23)16(26)21-9-7-19/h14H,4-13,20H2,1-3H3,(H,21,26)(H,22,27)
InChIKeySOABFOXNTRGQIZ-UHFFFAOYSA-N
XLogP0.83
TPSA117.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 50.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 tert-butyl N-[5-amino-6-[4-(2-fluoroethylcarbamoyl)piperazin-1-yl]-6-oxohexyl]carbamate?
The IUPAC name of tert-butyl N-[5-amino-6-[4-(2-fluoroethylcarbamoyl)piperazin-1-yl]-6-oxohexyl]carbamate (CID 175113389) is tert-butyl N-[5-amino-6-[4-(2-fluoroethylcarbamoyl)piperazin-1-yl]-6-oxohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-amino-6-[4-(2-fluoroethylcarbamoyl)piperazin-1-yl]-6-oxohexyl]carbamate?
The canonical SMILES for tert-butyl N-[5-amino-6-[4-(2-fluoroethylcarbamoyl)piperazin-1-yl]-6-oxohexyl]carbamate is CC(C)(C)OC(=O)NCCCCC(N)C(=O)N1CCN(C(=O)NCCF)CC1.
What is the InChIKey of tert-butyl N-[5-amino-6-[4-(2-fluoroethylcarbamoyl)piperazin-1-yl]-6-oxohexyl]carbamate?
The InChIKey is SOABFOXNTRGQIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34FN5O4/c1-18(2,3)28-17(27)22-8-5-4-6-14(20)15(25)23-10-12-24(13-11-23)16(26)21-9-7-19/h14H,4-13,20H2,1-3H3,(H,21,26)(H,22,27).
What are the key properties of tert-butyl N-[5-amino-6-[4-(2-fluoroethylcarbamoyl)piperazin-1-yl]-6-oxohexyl]carbamate?
tert-butyl N-[5-amino-6-[4-(2-fluoroethylcarbamoyl)piperazin-1-yl]-6-oxohexyl]carbamate has a molecular weight of 403.50 g/mol, XLogP of 0.83, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-amino-6-[4-(2-fluoroethylcarbamoyl)piperazin-1-yl]-6-oxohexyl]carbamate is sourced from PubChem (CID 175113389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).