oxolan-2-ylmethyl 4-[4-amino-3-(trifluoromethoxy)benzoyl]piperazine-1-carboxylate

C18H22F3N3O5 — CID 139375926

IUPACoxolan-2-ylmethyl 4-[4-amino-3-(trifluoromethoxy)benzoyl]piperazine-1-carboxylate
SMILESNc1ccc(C(=O)N2CCN(C(=O)OCC3CCCO3)CC2)cc1OC(F)(F)F
InChIInChI=1S/C18H22F3N3O5/c19-18(20,21)29-15-10-12(3-4-14(15)22)16(25)23-5-7-24(8-6-23)17(26)28-11-13-2-1-9-27-13/h3-4,10,13H,1-2,5-9,11,22H2
InChIKeyFHIOWGKJROVELD-UHFFFAOYSA-N
MW417.38 g/mol
LogP2.24
Rot. Bonds4

About oxolan-2-ylmethyl 4-[4-amino-3-(trifluoromethoxy)benzoyl]piperazine-1-carboxylate

oxolan-2-ylmethyl 4-[4-amino-3-(trifluoromethoxy)benzoyl]piperazine-1-carboxylate (PubChem CID 139375926) has the molecular formula C18H22F3N3O5 and a molecular weight of 417.38 g/mol. Its IUPAC name is oxolan-2-ylmethyl 4-[4-amino-3-(trifluoromethoxy)benzoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameoxolan-2-ylmethyl 4-[4-amino-3-(trifluoromethoxy)benzoyl]piperazine-1-carboxylate
PubChem CID139375926
Molecular FormulaC18H22F3N3O5
Molecular Weight417.38 g/mol
Exact Mass417.15
IUPAC Nameoxolan-2-ylmethyl 4-[4-amino-3-(trifluoromethoxy)benzoyl]piperazine-1-carboxylate
SMILESNc1ccc(C(=O)N2CCN(C(=O)OCC3CCCO3)CC2)cc1OC(F)(F)F
InChIInChI=1S/C18H22F3N3O5/c19-18(20,21)29-15-10-12(3-4-14(15)22)16(25)23-5-7-24(8-6-23)17(26)28-11-13-2-1-9-27-13/h3-4,10,13H,1-2,5-9,11,22H2
InChIKeyFHIOWGKJROVELD-UHFFFAOYSA-N
XLogP2.24
TPSA94.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.38
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

oxolan-2-ylmethyl piperidine-1-carboxylate
CID 141186129
[3-bromo-4-(oxolan-2-ylmethoxy)phenyl]-pyrrolidin-1-ylmethanone
CID 17131713
oxolan-2-ylmethyl 4-[3-methoxy-4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxylate
CID 59635187
1-[4-[4-(oxolan-2-ylmethoxy)benzoyl]piperazin-1-yl]ethanone
CID 78777666
oxan-2-ylmethyl 4-amino-3-methoxybenzoate
CID 104783910
[3-bromo-4-(oxolan-2-ylmethoxy)phenyl]-(4-methylpiperidin-1-yl)methanone
CID 17131711
[4-amino-3-(cyclopropylmethoxy)phenyl]-(4-methylpiperazin-1-yl)methanone
CID 118286442
[3-amino-4-(oxolan-2-ylmethylamino)phenyl]-pyrrolidin-1-ylmethanone
CID 133164871
[3-amino-4-[[(2S)-oxolan-2-yl]methylamino]phenyl]-pyrrolidin-1-ylmethanone
CID 100623135
oxolan-2-ylmethyl 4-(4-methylphenyl)sulfonylpiperazine-1-carboxylate
CID 3396448
[3-amino-4-(trifluoromethoxy)phenyl]-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 107209973
oxolan-2-ylmethyl 4-aminobenzoate
CID 21240891

Frequently Asked Questions

What is the IUPAC name of oxolan-2-ylmethyl 4-[4-amino-3-(trifluoromethoxy)benzoyl]piperazine-1-carboxylate?
The IUPAC name of oxolan-2-ylmethyl 4-[4-amino-3-(trifluoromethoxy)benzoyl]piperazine-1-carboxylate (CID 139375926) is oxolan-2-ylmethyl 4-[4-amino-3-(trifluoromethoxy)benzoyl]piperazine-1-carboxylate.
What is the SMILES notation for oxolan-2-ylmethyl 4-[4-amino-3-(trifluoromethoxy)benzoyl]piperazine-1-carboxylate?
The canonical SMILES for oxolan-2-ylmethyl 4-[4-amino-3-(trifluoromethoxy)benzoyl]piperazine-1-carboxylate is Nc1ccc(C(=O)N2CCN(C(=O)OCC3CCCO3)CC2)cc1OC(F)(F)F.
What is the InChIKey of oxolan-2-ylmethyl 4-[4-amino-3-(trifluoromethoxy)benzoyl]piperazine-1-carboxylate?
The InChIKey is FHIOWGKJROVELD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N3O5/c19-18(20,21)29-15-10-12(3-4-14(15)22)16(25)23-5-7-24(8-6-23)17(26)28-11-13-2-1-9-27-13/h3-4,10,13H,1-2,5-9,11,22H2.
What are the key properties of oxolan-2-ylmethyl 4-[4-amino-3-(trifluoromethoxy)benzoyl]piperazine-1-carboxylate?
oxolan-2-ylmethyl 4-[4-amino-3-(trifluoromethoxy)benzoyl]piperazine-1-carboxylate has a molecular weight of 417.38 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for oxolan-2-ylmethyl 4-[4-amino-3-(trifluoromethoxy)benzoyl]piperazine-1-carboxylate is sourced from PubChem (CID 139375926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).