tert-butyl 4-[3-[[2-[[2-(3-fluorophenyl)acetyl]amino]acetyl]amino]propyl]piperazine-1-carboxylate

C22H33FN4O4 — CID 55867962

IUPACtert-butyl 4-[3-[[2-[[2-(3-fluorophenyl)acetyl]amino]acetyl]amino]propyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCCNC(=O)CNC(=O)Cc2cccc(F)c2)CC1
InChIInChI=1S/C22H33FN4O4/c1-22(2,3)31-21(30)27-12-10-26(11-13-27)9-5-8-24-20(29)16-25-19(28)15-17-6-4-7-18(23)14-17/h4,6-7,14H,5,8-13,15-16H2,1-3H3,(H,24,29)(H,25,28)
InChIKeyVRFSYFBVBVDGFT-UHFFFAOYSA-N
MW436.53 g/mol
LogP1.54
Rot. Bonds8

About tert-butyl 4-[3-[[2-[[2-(3-fluorophenyl)acetyl]amino]acetyl]amino]propyl]piperazine-1-carboxylate

tert-butyl 4-[3-[[2-[[2-(3-fluorophenyl)acetyl]amino]acetyl]amino]propyl]piperazine-1-carboxylate (PubChem CID 55867962) has the molecular formula C22H33FN4O4 and a molecular weight of 436.53 g/mol. Its IUPAC name is tert-butyl 4-[3-[[2-[[2-(3-fluorophenyl)acetyl]amino]acetyl]amino]propyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[[2-[[2-(3-fluorophenyl)acetyl]amino]acetyl]amino]propyl]piperazine-1-carboxylate
PubChem CID55867962
Molecular FormulaC22H33FN4O4
Molecular Weight436.53 g/mol
Exact Mass436.25
IUPAC Nametert-butyl 4-[3-[[2-[[2-(3-fluorophenyl)acetyl]amino]acetyl]amino]propyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCCNC(=O)CNC(=O)Cc2cccc(F)c2)CC1
InChIInChI=1S/C22H33FN4O4/c1-22(2,3)31-21(30)27-12-10-26(11-13-27)9-5-8-24-20(29)16-25-19(28)15-17-6-4-7-18(23)14-17/h4,6-7,14H,5,8-13,15-16H2,1-3H3,(H,24,29)(H,25,28)
InChIKeyVRFSYFBVBVDGFT-UHFFFAOYSA-N
XLogP1.54
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.53
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[3-[[2-[[2-(3-fluorophenyl)acetyl]amino]acetyl]amino]propyl]piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-[3-[[2-(3-methoxyphenyl)acetyl]amino]propyl]piperazine-1-carboxylate
CID 47038596
N-[2-[3-[4-(2-chlorophenyl)piperazin-1-yl]propylamino]-2-oxoethyl]-2-(3-fluorophenyl)acetamide
CID 60589309
tert-butyl 4-[3-[[2-(4-chlorophenyl)acetyl]amino]propyl]piperazine-1-carboxylate
CID 47038595
tert-butyl N-[2-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]-2-oxoethyl]carbamate
CID 108916060
tert-butyl 4-[3-[(4-oxo-4-phenylbutanoyl)amino]propyl]piperazine-1-carboxylate
CID 55866663
tert-butyl 4-[3-[(6-methylpyridine-2-carbonyl)amino]propyl]piperazine-1-carboxylate
CID 60518283
N-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-2-(3-fluorophenyl)acetamide
CID 112991714
N-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]-2-(3-fluorophenyl)acetamide
CID 112991593
tert-butyl N-[2-[2-[3-(3-fluorophenyl)propanoylamino]ethylamino]-2-oxoethyl]carbamate
CID 108916262
tert-butyl 4-[3-[(4-methoxybenzoyl)amino]propyl]piperazine-1-carboxylate
CID 47038372
tert-butyl N-[3-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]-3-oxopropyl]carbamate
CID 108918902
N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2-(3-methylphenyl)acetamide
CID 42224298

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[[2-[[2-(3-fluorophenyl)acetyl]amino]acetyl]amino]propyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[[2-[[2-(3-fluorophenyl)acetyl]amino]acetyl]amino]propyl]piperazine-1-carboxylate (CID 55867962) is tert-butyl 4-[3-[[2-[[2-(3-fluorophenyl)acetyl]amino]acetyl]amino]propyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[[2-[[2-(3-fluorophenyl)acetyl]amino]acetyl]amino]propyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[[2-[[2-(3-fluorophenyl)acetyl]amino]acetyl]amino]propyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CCCNC(=O)CNC(=O)Cc2cccc(F)c2)CC1.
What is the InChIKey of tert-butyl 4-[3-[[2-[[2-(3-fluorophenyl)acetyl]amino]acetyl]amino]propyl]piperazine-1-carboxylate?
The InChIKey is VRFSYFBVBVDGFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33FN4O4/c1-22(2,3)31-21(30)27-12-10-26(11-13-27)9-5-8-24-20(29)16-25-19(28)15-17-6-4-7-18(23)14-17/h4,6-7,14H,5,8-13,15-16H2,1-3H3,(H,24,29)(H,25,28).
What are the key properties of tert-butyl 4-[3-[[2-[[2-(3-fluorophenyl)acetyl]amino]acetyl]amino]propyl]piperazine-1-carboxylate?
tert-butyl 4-[3-[[2-[[2-(3-fluorophenyl)acetyl]amino]acetyl]amino]propyl]piperazine-1-carboxylate has a molecular weight of 436.53 g/mol, XLogP of 1.54, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[[2-[[2-(3-fluorophenyl)acetyl]amino]acetyl]amino]propyl]piperazine-1-carboxylate is sourced from PubChem (CID 55867962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).