tert-butyl 4-[4-(1,3-difluoropropan-2-yloxy)-2-methoxycarbonylanilino]piperidine-1-carboxylate

C21H30F2N2O5 — CID 59587065

IUPACtert-butyl 4-[4-(1,3-difluoropropan-2-yloxy)-2-methoxycarbonylanilino]piperidine-1-carboxylate
SMILESCOC(=O)c1cc(OC(CF)CF)ccc1NC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C21H30F2N2O5/c1-21(2,3)30-20(27)25-9-7-14(8-10-25)24-18-6-5-15(29-16(12-22)13-23)11-17(18)19(26)28-4/h5-6,11,14,16,24H,7-10,12-13H2,1-4H3
InChIKeyYLDZAOFQKWTWPG-UHFFFAOYSA-N
MW428.48 g/mol
LogP3.97
Rot. Bonds7

About tert-butyl 4-[4-(1,3-difluoropropan-2-yloxy)-2-methoxycarbonylanilino]piperidine-1-carboxylate

tert-butyl 4-[4-(1,3-difluoropropan-2-yloxy)-2-methoxycarbonylanilino]piperidine-1-carboxylate (PubChem CID 59587065) has the molecular formula C21H30F2N2O5 and a molecular weight of 428.48 g/mol. Its IUPAC name is tert-butyl 4-[4-(1,3-difluoropropan-2-yloxy)-2-methoxycarbonylanilino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(1,3-difluoropropan-2-yloxy)-2-methoxycarbonylanilino]piperidine-1-carboxylate
PubChem CID59587065
Molecular FormulaC21H30F2N2O5
Molecular Weight428.48 g/mol
Exact Mass428.21
IUPAC Nametert-butyl 4-[4-(1,3-difluoropropan-2-yloxy)-2-methoxycarbonylanilino]piperidine-1-carboxylate
SMILESCOC(=O)c1cc(OC(CF)CF)ccc1NC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C21H30F2N2O5/c1-21(2,3)30-20(27)25-9-7-14(8-10-25)24-18-6-5-15(29-16(12-22)13-23)11-17(18)19(26)28-4/h5-6,11,14,16,24H,7-10,12-13H2,1-4H3
InChIKeyYLDZAOFQKWTWPG-UHFFFAOYSA-N
XLogP3.97
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.48
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(1,3-difluoropropan-2-yloxy)-2-methoxycarbonylanilino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(1,3-difluoropropan-2-yloxy)-2-methoxycarbonylanilino]piperidine-1-carboxylate (CID 59587065) is tert-butyl 4-[4-(1,3-difluoropropan-2-yloxy)-2-methoxycarbonylanilino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(1,3-difluoropropan-2-yloxy)-2-methoxycarbonylanilino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(1,3-difluoropropan-2-yloxy)-2-methoxycarbonylanilino]piperidine-1-carboxylate is COC(=O)c1cc(OC(CF)CF)ccc1NC1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[4-(1,3-difluoropropan-2-yloxy)-2-methoxycarbonylanilino]piperidine-1-carboxylate?
The InChIKey is YLDZAOFQKWTWPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30F2N2O5/c1-21(2,3)30-20(27)25-9-7-14(8-10-25)24-18-6-5-15(29-16(12-22)13-23)11-17(18)19(26)28-4/h5-6,11,14,16,24H,7-10,12-13H2,1-4H3.
What are the key properties of tert-butyl 4-[4-(1,3-difluoropropan-2-yloxy)-2-methoxycarbonylanilino]piperidine-1-carboxylate?
tert-butyl 4-[4-(1,3-difluoropropan-2-yloxy)-2-methoxycarbonylanilino]piperidine-1-carboxylate has a molecular weight of 428.48 g/mol, XLogP of 3.97, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(1,3-difluoropropan-2-yloxy)-2-methoxycarbonylanilino]piperidine-1-carboxylate is sourced from PubChem (CID 59587065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).