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Tert-butyl N-[(3R)-1-[(4-bromo-5-fluoro-2-methylphenyl)methyl]piperidin-3-yl]carbamate

C18H26BrFN2O2 — CID 173262621

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACtert-butyl N-[(3R)-1-[(4-bromo-5-fluoro-2-methylphenyl)methyl]piperidin-3-yl]carbamate
SMILESCc1cc(Br)c(F)cc1CN1CCC[C@@H](NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H26BrFN2O2/c1-12-8-15(19)16(20)9-13(12)10-22-7-5-6-14(11-22)21-17(23)24-18(2,3)4/h8-9,14H,5-7,10-11H2,1-4H3,(H,21,23)/t14-/m1/s1
InChIKeyXXOWUDSRKUIKPN-CQSZACIVSA-N
MW401.32 g/mol
LogP4.39
Rot. Bonds3

About Tert-butyl N-[(3R)-1-[(4-bromo-5-fluoro-2-methylphenyl)methyl]piperidin-3-yl]carbamate

Tert-butyl N-[(3R)-1-[(4-bromo-5-fluoro-2-methylphenyl)methyl]piperidin-3-yl]carbamate (PubChem CID 173262621) has the molecular formula C18H26BrFN2O2 and a molecular weight of 401.32 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[(4-bromo-5-fluoro-2-methylphenyl)methyl]piperidin-3-yl]carbamate.

Molecular Properties

Compound NameTert-butyl N-[(3R)-1-[(4-bromo-5-fluoro-2-methylphenyl)methyl]piperidin-3-yl]carbamate
PubChem CID173262621
Molecular FormulaC18H26BrFN2O2
Molecular Weight401.32 g/mol
Exact Mass400.12
IUPAC Nametert-butyl N-[(3R)-1-[(4-bromo-5-fluoro-2-methylphenyl)methyl]piperidin-3-yl]carbamate
SMILESCc1cc(Br)c(F)cc1CN1CCC[C@@H](NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H26BrFN2O2/c1-12-8-15(19)16(20)9-13(12)10-22-7-5-6-14(11-22)21-17(23)24-18(2,3)4/h8-9,14H,5-7,10-11H2,1-4H3,(H,21,23)/t14-/m1/s1
InChIKeyXXOWUDSRKUIKPN-CQSZACIVSA-N
XLogP4.39
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.32
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of Tert-butyl N-[(3R)-1-[(4-bromo-5-fluoro-2-methylphenyl)methyl]piperidin-3-yl]carbamate?
The IUPAC name of Tert-butyl N-[(3R)-1-[(4-bromo-5-fluoro-2-methylphenyl)methyl]piperidin-3-yl]carbamate (CID 173262621) is tert-butyl N-[(3R)-1-[(4-bromo-5-fluoro-2-methylphenyl)methyl]piperidin-3-yl]carbamate.
What is the SMILES notation for Tert-butyl N-[(3R)-1-[(4-bromo-5-fluoro-2-methylphenyl)methyl]piperidin-3-yl]carbamate?
The canonical SMILES for Tert-butyl N-[(3R)-1-[(4-bromo-5-fluoro-2-methylphenyl)methyl]piperidin-3-yl]carbamate is Cc1cc(Br)c(F)cc1CN1CCC[C@@H](NC(=O)OC(C)(C)C)C1.
What is the InChIKey of Tert-butyl N-[(3R)-1-[(4-bromo-5-fluoro-2-methylphenyl)methyl]piperidin-3-yl]carbamate?
The InChIKey is XXOWUDSRKUIKPN-CQSZACIVSA-N. The full InChI is InChI=1S/C18H26BrFN2O2/c1-12-8-15(19)16(20)9-13(12)10-22-7-5-6-14(11-22)21-17(23)24-18(2,3)4/h8-9,14H,5-7,10-11H2,1-4H3,(H,21,23)/t14-/m1/s1.
What are the key properties of Tert-butyl N-[(3R)-1-[(4-bromo-5-fluoro-2-methylphenyl)methyl]piperidin-3-yl]carbamate?
Tert-butyl N-[(3R)-1-[(4-bromo-5-fluoro-2-methylphenyl)methyl]piperidin-3-yl]carbamate has a molecular weight of 401.32 g/mol, XLogP of 4.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for Tert-butyl N-[(3R)-1-[(4-bromo-5-fluoro-2-methylphenyl)methyl]piperidin-3-yl]carbamate is sourced from PubChem (CID 173262621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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