2-methylpropyl 4-[1-(3-fluoroanilino)-1-oxopropan-2-yl]piperazine-1-carboxylate

C18H26FN3O3 — CID 60555488

IUPAC2-methylpropyl 4-[1-(3-fluoroanilino)-1-oxopropan-2-yl]piperazine-1-carboxylate
SMILESCC(C)COC(=O)N1CCN(C(C)C(=O)Nc2cccc(F)c2)CC1
InChIInChI=1S/C18H26FN3O3/c1-13(2)12-25-18(24)22-9-7-21(8-10-22)14(3)17(23)20-16-6-4-5-15(19)11-16/h4-6,11,13-14H,7-10,12H2,1-3H3,(H,20,23)
InChIKeyYWIQMJJPDWGVKS-UHFFFAOYSA-N
MW351.42 g/mol
LogP2.56
Rot. Bonds5

About 2-methylpropyl 4-[1-(3-fluoroanilino)-1-oxopropan-2-yl]piperazine-1-carboxylate

2-methylpropyl 4-[1-(3-fluoroanilino)-1-oxopropan-2-yl]piperazine-1-carboxylate (PubChem CID 60555488) has the molecular formula C18H26FN3O3 and a molecular weight of 351.42 g/mol. Its IUPAC name is 2-methylpropyl 4-[1-(3-fluoroanilino)-1-oxopropan-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 4-[1-(3-fluoroanilino)-1-oxopropan-2-yl]piperazine-1-carboxylate
PubChem CID60555488
Molecular FormulaC18H26FN3O3
Molecular Weight351.42 g/mol
Exact Mass351.20
IUPAC Name2-methylpropyl 4-[1-(3-fluoroanilino)-1-oxopropan-2-yl]piperazine-1-carboxylate
SMILESCC(C)COC(=O)N1CCN(C(C)C(=O)Nc2cccc(F)c2)CC1
InChIInChI=1S/C18H26FN3O3/c1-13(2)12-25-18(24)22-9-7-21(8-10-22)14(3)17(23)20-16-6-4-5-15(19)11-16/h4-6,11,13-14H,7-10,12H2,1-3H3,(H,20,23)
InChIKeyYWIQMJJPDWGVKS-UHFFFAOYSA-N
XLogP2.56
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.42
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(2-aminoacetyl)piperazin-1-yl]-N-(3-fluorophenyl)propanamide;dihydrochloride
CID 119857266
N-cyclopropyl-2-[4-[1-(3-fluoroanilino)-1-oxopropan-2-yl]piperazin-1-yl]propanamide
CID 46681642
2-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]-N-(3-fluorophenyl)propanamide
CID 119857243
2-methylpropyl 4-(3-fluoroanilino)piperidine-1-carboxylate
CID 68797431
(2S)-2-(azepan-1-yl)-N-(3-fluorophenyl)propanamide
CID 9249876
2-(azepan-1-yl)-N-(3-fluorophenyl)propanamide
CID 46630888
2-[4-[(2S)-2-amino-3,3-dimethylbutanoyl]piperazin-1-yl]-N-(3-fluorophenyl)propanamide;dihydrochloride
CID 119857258
(2R)-2-[4-[(2R)-1-(3-fluoroanilino)-1-oxopropan-2-yl]piperazin-1-yl]butanoic acid
CID 129401574
(2R)-2-[4-[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl]piperazin-1-yl]butanoic acid
CID 129401572
(2S)-N-(3-fluorophenyl)-2-piperazin-1-ylpropanamide
CID 28507016
(2R)-2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-N-(4-fluorophenyl)propanamide
CID 9433613
(2S)-N-(3-fluorophenyl)-2-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]propanamide
CID 30737874

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-[1-(3-fluoroanilino)-1-oxopropan-2-yl]piperazine-1-carboxylate?
The IUPAC name of 2-methylpropyl 4-[1-(3-fluoroanilino)-1-oxopropan-2-yl]piperazine-1-carboxylate (CID 60555488) is 2-methylpropyl 4-[1-(3-fluoroanilino)-1-oxopropan-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for 2-methylpropyl 4-[1-(3-fluoroanilino)-1-oxopropan-2-yl]piperazine-1-carboxylate?
The canonical SMILES for 2-methylpropyl 4-[1-(3-fluoroanilino)-1-oxopropan-2-yl]piperazine-1-carboxylate is CC(C)COC(=O)N1CCN(C(C)C(=O)Nc2cccc(F)c2)CC1.
What is the InChIKey of 2-methylpropyl 4-[1-(3-fluoroanilino)-1-oxopropan-2-yl]piperazine-1-carboxylate?
The InChIKey is YWIQMJJPDWGVKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26FN3O3/c1-13(2)12-25-18(24)22-9-7-21(8-10-22)14(3)17(23)20-16-6-4-5-15(19)11-16/h4-6,11,13-14H,7-10,12H2,1-3H3,(H,20,23).
What are the key properties of 2-methylpropyl 4-[1-(3-fluoroanilino)-1-oxopropan-2-yl]piperazine-1-carboxylate?
2-methylpropyl 4-[1-(3-fluoroanilino)-1-oxopropan-2-yl]piperazine-1-carboxylate has a molecular weight of 351.42 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-[1-(3-fluoroanilino)-1-oxopropan-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 60555488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).