tert-butyl 4-[3-carbonofluoridoyl-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pentyl]piperidine-1-carboxylate

C26H45FN2O5 — CID 18330089

IUPACtert-butyl 4-[3-carbonofluoridoyl-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pentyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCC(CCC2CCN(C(=O)OC(C)(C)C)CC2)C(=O)F)CC1
InChIInChI=1S/C26H45FN2O5/c1-25(2,3)33-23(31)28-15-11-19(12-16-28)7-9-21(22(27)30)10-8-20-13-17-29(18-14-20)24(32)34-26(4,5)6/h19-21H,7-18H2,1-6H3
InChIKeyWOUDZZJPNCHCMS-UHFFFAOYSA-N
MW484.65 g/mol
LogP5.95
Rot. Bonds7

About tert-butyl 4-[3-carbonofluoridoyl-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pentyl]piperidine-1-carboxylate

tert-butyl 4-[3-carbonofluoridoyl-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pentyl]piperidine-1-carboxylate (PubChem CID 18330089) has the molecular formula C26H45FN2O5 and a molecular weight of 484.65 g/mol. Its IUPAC name is tert-butyl 4-[3-carbonofluoridoyl-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pentyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-carbonofluoridoyl-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pentyl]piperidine-1-carboxylate
PubChem CID18330089
Molecular FormulaC26H45FN2O5
Molecular Weight484.65 g/mol
Exact Mass484.33
IUPAC Nametert-butyl 4-[3-carbonofluoridoyl-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pentyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCC(CCC2CCN(C(=O)OC(C)(C)C)CC2)C(=O)F)CC1
InChIInChI=1S/C26H45FN2O5/c1-25(2,3)33-23(31)28-15-11-19(12-16-28)7-9-21(22(27)30)10-8-20-13-17-29(18-14-20)24(32)34-26(4,5)6/h19-21H,7-18H2,1-6H3
InChIKeyWOUDZZJPNCHCMS-UHFFFAOYSA-N
XLogP5.95
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.65
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[3-carbonofluoridoyl-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pentyl]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-carbonofluoridoyl-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pentyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-carbonofluoridoyl-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pentyl]piperidine-1-carboxylate (CID 18330089) is tert-butyl 4-[3-carbonofluoridoyl-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pentyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-carbonofluoridoyl-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pentyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-carbonofluoridoyl-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pentyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CCC(CCC2CCN(C(=O)OC(C)(C)C)CC2)C(=O)F)CC1.
What is the InChIKey of tert-butyl 4-[3-carbonofluoridoyl-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pentyl]piperidine-1-carboxylate?
The InChIKey is WOUDZZJPNCHCMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H45FN2O5/c1-25(2,3)33-23(31)28-15-11-19(12-16-28)7-9-21(22(27)30)10-8-20-13-17-29(18-14-20)24(32)34-26(4,5)6/h19-21H,7-18H2,1-6H3.
What are the key properties of tert-butyl 4-[3-carbonofluoridoyl-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pentyl]piperidine-1-carboxylate?
tert-butyl 4-[3-carbonofluoridoyl-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pentyl]piperidine-1-carboxylate has a molecular weight of 484.65 g/mol, XLogP of 5.95, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-carbonofluoridoyl-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pentyl]piperidine-1-carboxylate is sourced from PubChem (CID 18330089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).