propyl 4-(2-amino-3-fluorobutanoyl)piperazine-1-carboxylate

C12H22FN3O3 — CID 66854572

IUPACpropyl 4-(2-amino-3-fluorobutanoyl)piperazine-1-carboxylate
SMILESCCCOC(=O)N1CCN(C(=O)C(N)C(C)F)CC1
InChIInChI=1S/C12H22FN3O3/c1-3-8-19-12(18)16-6-4-15(5-7-16)11(17)10(14)9(2)13/h9-10H,3-8,14H2,1-2H3
InChIKeyCQZSFTCQRCKTKD-UHFFFAOYSA-N
MW275.32 g/mol
LogP0.36
Rot. Bonds4

About propyl 4-(2-amino-3-fluorobutanoyl)piperazine-1-carboxylate

propyl 4-(2-amino-3-fluorobutanoyl)piperazine-1-carboxylate (PubChem CID 66854572) has the molecular formula C12H22FN3O3 and a molecular weight of 275.32 g/mol. Its IUPAC name is propyl 4-(2-amino-3-fluorobutanoyl)piperazine-1-carboxylate.

Molecular Properties

Compound Namepropyl 4-(2-amino-3-fluorobutanoyl)piperazine-1-carboxylate
PubChem CID66854572
Molecular FormulaC12H22FN3O3
Molecular Weight275.32 g/mol
Exact Mass275.16
IUPAC Namepropyl 4-(2-amino-3-fluorobutanoyl)piperazine-1-carboxylate
SMILESCCCOC(=O)N1CCN(C(=O)C(N)C(C)F)CC1
InChIInChI=1S/C12H22FN3O3/c1-3-8-19-12(18)16-6-4-15(5-7-16)11(17)10(14)9(2)13/h9-10H,3-8,14H2,1-2H3
InChIKeyCQZSFTCQRCKTKD-UHFFFAOYSA-N
XLogP0.36
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.32
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1-carboxylate
CID 8890899
3-Ethyl-4-(3-methoxypropyl)piperazin-2-one
CID 72006583
4-((S)-2-Amino-4,4,4-trifluoro-butyryl)-piperazine-1-carboxylic acid propyl ester
CID 66854617
Propyl 4-(2-amino-4,4,4-trifluorobutanoyl)piperazine-1-carboxylate
CID 66854618
4-((R)-2-Amino-3-fluoro-propionyl)-piperazine-1-carboxylic acid ethyl ester
CID 66855318
Ethyl 4-(2-amino-3-fluoropropanoyl)piperazine-1-carboxylate
CID 66855319
4-((S)-2-Amino-4,4-difluoro-butyryl)piperazine-1-carboxylic acid butyl ester
CID 68598101
ethyl 4-[(2R)-2-amino-3-fluoropropanoyl]piperazine-1-carboxylate;2,2,2-trifluoroacetic acid
CID 68598102
Butyl 4-(2-amino-4,4-difluorobutanoyl)piperazine-1-carboxylate
CID 68598104
4-((R)-2-Amino-3-fluoro-propionyl)piperazine-1-carboxylic acid butyl ester
CID 68598169
4-((R)-2-tert-Butoxycarbonylamino-3-fluoro-propionyl)-piperazine-1-carboxylic acid ethyl ester
CID 68600107
Ethyl 4-[3-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylate
CID 68600109

Frequently Asked Questions

What is the IUPAC name of propyl 4-(2-amino-3-fluorobutanoyl)piperazine-1-carboxylate?
The IUPAC name of propyl 4-(2-amino-3-fluorobutanoyl)piperazine-1-carboxylate (CID 66854572) is propyl 4-(2-amino-3-fluorobutanoyl)piperazine-1-carboxylate.
What is the SMILES notation for propyl 4-(2-amino-3-fluorobutanoyl)piperazine-1-carboxylate?
The canonical SMILES for propyl 4-(2-amino-3-fluorobutanoyl)piperazine-1-carboxylate is CCCOC(=O)N1CCN(C(=O)C(N)C(C)F)CC1.
What is the InChIKey of propyl 4-(2-amino-3-fluorobutanoyl)piperazine-1-carboxylate?
The InChIKey is CQZSFTCQRCKTKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22FN3O3/c1-3-8-19-12(18)16-6-4-15(5-7-16)11(17)10(14)9(2)13/h9-10H,3-8,14H2,1-2H3.
What are the key properties of propyl 4-(2-amino-3-fluorobutanoyl)piperazine-1-carboxylate?
propyl 4-(2-amino-3-fluorobutanoyl)piperazine-1-carboxylate has a molecular weight of 275.32 g/mol, XLogP of 0.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-(2-amino-3-fluorobutanoyl)piperazine-1-carboxylate is sourced from PubChem (CID 66854572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).