tert-butyl 4-oxopiperidine-1-carboxylate;3-fluoro-2-pyrrol-1-ylphenol;9'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]

C35H40F2N4O5 — CID 158966960

IUPACtert-butyl 4-oxopiperidine-1-carboxylate;3-fluoro-2-pyrrol-1-ylphenol;9'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]
SMILESCC(C)(C)OC(=O)N1CCC(=O)CC1.Fc1cccc2c1-n1cccc1C1(CCNCC1)O2.Oc1cccc(F)c1-n1cccc1
InChIInChI=1S/C15H15FN2O.C10H8FNO.C10H17NO3/c16-11-3-1-4-12-14(11)18-10-2-5-13(18)15(19-12)6-8-17-9-7-15;11-8-4-3-5-9(13)10(8)12-6-1-2-7-12;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11/h1-5,10,17H,6-9H2;1-7,13H;4-7H2,1-3H3
InChIKeyJNICYDJPKQSHMK-UHFFFAOYSA-N
MW634.72 g/mol
LogP6.50
Rot. Bonds1

About tert-butyl 4-oxopiperidine-1-carboxylate;3-fluoro-2-pyrrol-1-ylphenol;9'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]

tert-butyl 4-oxopiperidine-1-carboxylate;3-fluoro-2-pyrrol-1-ylphenol;9'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine] (PubChem CID 158966960) has the molecular formula C35H40F2N4O5 and a molecular weight of 634.72 g/mol. Its IUPAC name is tert-butyl 4-oxopiperidine-1-carboxylate;3-fluoro-2-pyrrol-1-ylphenol;9'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine].

Molecular Properties

Compound Nametert-butyl 4-oxopiperidine-1-carboxylate;3-fluoro-2-pyrrol-1-ylphenol;9'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]
PubChem CID158966960
Molecular FormulaC35H40F2N4O5
Molecular Weight634.72 g/mol
Exact Mass634.30
IUPAC Nametert-butyl 4-oxopiperidine-1-carboxylate;3-fluoro-2-pyrrol-1-ylphenol;9'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]
SMILESCC(C)(C)OC(=O)N1CCC(=O)CC1.Fc1cccc2c1-n1cccc1C1(CCNCC1)O2.Oc1cccc(F)c1-n1cccc1
InChIInChI=1S/C15H15FN2O.C10H8FNO.C10H17NO3/c16-11-3-1-4-12-14(11)18-10-2-5-13(18)15(19-12)6-8-17-9-7-15;11-8-4-3-5-9(13)10(8)12-6-1-2-7-12;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11/h1-5,10,17H,6-9H2;1-7,13H;4-7H2,1-3H3
InChIKeyJNICYDJPKQSHMK-UHFFFAOYSA-N
XLogP6.50
TPSA97.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.72
LogP ≤ 56.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-oxopiperidine-1-carboxylate;3-fluoro-2-pyrrol-1-ylphenol;9'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine] with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-oxopiperidine-1-carboxylate;3-fluoro-2-pyrrol-1-ylphenol;9'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]?
The IUPAC name of tert-butyl 4-oxopiperidine-1-carboxylate;3-fluoro-2-pyrrol-1-ylphenol;9'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine] (CID 158966960) is tert-butyl 4-oxopiperidine-1-carboxylate;3-fluoro-2-pyrrol-1-ylphenol;9'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine].
What is the SMILES notation for tert-butyl 4-oxopiperidine-1-carboxylate;3-fluoro-2-pyrrol-1-ylphenol;9'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]?
The canonical SMILES for tert-butyl 4-oxopiperidine-1-carboxylate;3-fluoro-2-pyrrol-1-ylphenol;9'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine] is CC(C)(C)OC(=O)N1CCC(=O)CC1.Fc1cccc2c1-n1cccc1C1(CCNCC1)O2.Oc1cccc(F)c1-n1cccc1.
What is the InChIKey of tert-butyl 4-oxopiperidine-1-carboxylate;3-fluoro-2-pyrrol-1-ylphenol;9'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]?
The InChIKey is JNICYDJPKQSHMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2O.C10H8FNO.C10H17NO3/c16-11-3-1-4-12-14(11)18-10-2-5-13(18)15(19-12)6-8-17-9-7-15;11-8-4-3-5-9(13)10(8)12-6-1-2-7-12;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11/h1-5,10,17H,6-9H2;1-7,13H;4-7H2,1-3H3.
What are the key properties of tert-butyl 4-oxopiperidine-1-carboxylate;3-fluoro-2-pyrrol-1-ylphenol;9'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]?
tert-butyl 4-oxopiperidine-1-carboxylate;3-fluoro-2-pyrrol-1-ylphenol;9'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine] has a molecular weight of 634.72 g/mol, XLogP of 6.50, 1 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-oxopiperidine-1-carboxylate;3-fluoro-2-pyrrol-1-ylphenol;9'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine] is sourced from PubChem (CID 158966960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).