tert-butyl 6,6-difluoro-1-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)propyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate

C26H36F2N2O4 — CID 177321166

IUPACtert-butyl 6,6-difluoro-1-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)propyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2C(F)(F)C2(CCCC2CCN(C(=O)OCc3ccccc3)CC2)C1
InChIInChI=1S/C26H36F2N2O4/c1-24(2,3)34-23(32)30-16-21-25(18-30,26(21,27)28)13-7-10-19-11-14-29(15-12-19)22(31)33-17-20-8-5-4-6-9-20/h4-6,8-9,19,21H,7,10-18H2,1-3H3
InChIKeyPNRTXXYCBZRFOJ-UHFFFAOYSA-N
MW478.58 g/mol
LogP5.71
Rot. Bonds6

About tert-butyl 6,6-difluoro-1-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)propyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate

tert-butyl 6,6-difluoro-1-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)propyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 177321166) has the molecular formula C26H36F2N2O4 and a molecular weight of 478.58 g/mol. Its IUPAC name is tert-butyl 6,6-difluoro-1-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)propyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 6,6-difluoro-1-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)propyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID177321166
Molecular FormulaC26H36F2N2O4
Molecular Weight478.58 g/mol
Exact Mass478.26
IUPAC Nametert-butyl 6,6-difluoro-1-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)propyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2C(F)(F)C2(CCCC2CCN(C(=O)OCc3ccccc3)CC2)C1
InChIInChI=1S/C26H36F2N2O4/c1-24(2,3)34-23(32)30-16-21-25(18-30,26(21,27)28)13-7-10-19-11-14-29(15-12-19)22(31)33-17-20-8-5-4-6-9-20/h4-6,8-9,19,21H,7,10-18H2,1-3H3
InChIKeyPNRTXXYCBZRFOJ-UHFFFAOYSA-N
XLogP5.71
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.58
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 6,6-difluoro-1-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)propyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

benzyl 4-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propyl]piperazine-1-carboxylate
CID 166066109
tert-butyl 4-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)oxypropyl]piperidine-1-carboxylate
CID 166066118
benzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfanylpiperidine-1-carboxylate
CID 129189016
1-O-tert-butyl 3-O-methyl 4-oxo-3-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)propyl]piperidine-1,3-dicarboxylate
CID 177321318
benzyl 4-[2-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propyl]piperidine-1-carboxylate
CID 177321170
benzyl 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-1-carboxylate
CID 131636835
benzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxypiperidine-1-carboxylate
CID 167488852
tert-butyl 1-oxo-1-[(1-phenylmethoxycarbonylpiperidin-4-yl)methylimino]-1,4-thiazinane-4-carboxylate
CID 165137254
benzyl 4-(5-bromopentyl)piperidine-1-carboxylate
CID 58306239
tert-butyl (3R)-3-(2-oxo-2-phenylmethoxyethyl)pyrrolidine-1-carboxylate
CID 58120124
benzyl 4-[1,3-dihydroxy-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propan-2-yl]piperidine-1-carboxylate
CID 177118557
tert-butyl 4-(2-phenylethyl)piperidine-1-carboxylate
CID 58041388

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6,6-difluoro-1-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)propyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of tert-butyl 6,6-difluoro-1-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)propyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 177321166) is tert-butyl 6,6-difluoro-1-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)propyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for tert-butyl 6,6-difluoro-1-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)propyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for tert-butyl 6,6-difluoro-1-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)propyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate is CC(C)(C)OC(=O)N1CC2C(F)(F)C2(CCCC2CCN(C(=O)OCc3ccccc3)CC2)C1.
What is the InChIKey of tert-butyl 6,6-difluoro-1-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)propyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is PNRTXXYCBZRFOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36F2N2O4/c1-24(2,3)34-23(32)30-16-21-25(18-30,26(21,27)28)13-7-10-19-11-14-29(15-12-19)22(31)33-17-20-8-5-4-6-9-20/h4-6,8-9,19,21H,7,10-18H2,1-3H3.
What are the key properties of tert-butyl 6,6-difluoro-1-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)propyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
tert-butyl 6,6-difluoro-1-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)propyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 478.58 g/mol, XLogP of 5.71, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6,6-difluoro-1-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)propyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 177321166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).