tert-butyl 4-[[4-[difluoro(phosphanyl)methoxy]phenyl]carbamoylamino]piperidine-1-carboxylate

C18H26F2N3O4P — CID 178000564

IUPACtert-butyl 4-[[4-[difluoro(phosphanyl)methoxy]phenyl]carbamoylamino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NC(=O)Nc2ccc(OC(F)(F)P)cc2)CC1
InChIInChI=1S/C18H26F2N3O4P/c1-17(2,3)27-16(25)23-10-8-13(9-11-23)22-15(24)21-12-4-6-14(7-5-12)26-18(19,20)28/h4-7,13H,8-11,28H2,1-3H3,(H2,21,22,24)
InChIKeyMOISCDQNGOAGTG-UHFFFAOYSA-N
MW417.39 g/mol
LogP4.01
Rot. Bonds4

About tert-butyl 4-[[4-[difluoro(phosphanyl)methoxy]phenyl]carbamoylamino]piperidine-1-carboxylate

tert-butyl 4-[[4-[difluoro(phosphanyl)methoxy]phenyl]carbamoylamino]piperidine-1-carboxylate (PubChem CID 178000564) has the molecular formula C18H26F2N3O4P and a molecular weight of 417.39 g/mol. Its IUPAC name is tert-butyl 4-[[4-[difluoro(phosphanyl)methoxy]phenyl]carbamoylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-[difluoro(phosphanyl)methoxy]phenyl]carbamoylamino]piperidine-1-carboxylate
PubChem CID178000564
Molecular FormulaC18H26F2N3O4P
Molecular Weight417.39 g/mol
Exact Mass417.16
IUPAC Nametert-butyl 4-[[4-[difluoro(phosphanyl)methoxy]phenyl]carbamoylamino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NC(=O)Nc2ccc(OC(F)(F)P)cc2)CC1
InChIInChI=1S/C18H26F2N3O4P/c1-17(2,3)27-16(25)23-10-8-13(9-11-23)22-15(24)21-12-4-6-14(7-5-12)26-18(19,20)28/h4-7,13H,8-11,28H2,1-3H3,(H2,21,22,24)
InChIKeyMOISCDQNGOAGTG-UHFFFAOYSA-N
XLogP4.01
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.39
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[difluoro(phosphanyl)methoxy]phenyl]carbamoylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-[difluoro(phosphanyl)methoxy]phenyl]carbamoylamino]piperidine-1-carboxylate (CID 178000564) is tert-butyl 4-[[4-[difluoro(phosphanyl)methoxy]phenyl]carbamoylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-[difluoro(phosphanyl)methoxy]phenyl]carbamoylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-[difluoro(phosphanyl)methoxy]phenyl]carbamoylamino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(NC(=O)Nc2ccc(OC(F)(F)P)cc2)CC1.
What is the InChIKey of tert-butyl 4-[[4-[difluoro(phosphanyl)methoxy]phenyl]carbamoylamino]piperidine-1-carboxylate?
The InChIKey is MOISCDQNGOAGTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F2N3O4P/c1-17(2,3)27-16(25)23-10-8-13(9-11-23)22-15(24)21-12-4-6-14(7-5-12)26-18(19,20)28/h4-7,13H,8-11,28H2,1-3H3,(H2,21,22,24).
What are the key properties of tert-butyl 4-[[4-[difluoro(phosphanyl)methoxy]phenyl]carbamoylamino]piperidine-1-carboxylate?
tert-butyl 4-[[4-[difluoro(phosphanyl)methoxy]phenyl]carbamoylamino]piperidine-1-carboxylate has a molecular weight of 417.39 g/mol, XLogP of 4.01, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-[difluoro(phosphanyl)methoxy]phenyl]carbamoylamino]piperidine-1-carboxylate is sourced from PubChem (CID 178000564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).