tert-butyl N-[5-bromo-4-(3,3-difluoropyrrolidin-1-yl)-2-methylphenyl]carbamate

C16H21BrF2N2O2 — CID 155906666

IUPACtert-butyl N-[5-bromo-4-(3,3-difluoropyrrolidin-1-yl)-2-methylphenyl]carbamate
SMILESCc1cc(N2CCC(F)(F)C2)c(Br)cc1NC(=O)OC(C)(C)C
InChIInChI=1S/C16H21BrF2N2O2/c1-10-7-13(21-6-5-16(18,19)9-21)11(17)8-12(10)20-14(22)23-15(2,3)4/h7-8H,5-6,9H2,1-4H3,(H,20,22)
InChIKeyKROHAKUACUSGPB-UHFFFAOYSA-N
MW391.26 g/mol
LogP4.95
Rot. Bonds2

About tert-butyl N-[5-bromo-4-(3,3-difluoropyrrolidin-1-yl)-2-methylphenyl]carbamate

tert-butyl N-[5-bromo-4-(3,3-difluoropyrrolidin-1-yl)-2-methylphenyl]carbamate (PubChem CID 155906666) has the molecular formula C16H21BrF2N2O2 and a molecular weight of 391.26 g/mol. Its IUPAC name is tert-butyl N-[5-bromo-4-(3,3-difluoropyrrolidin-1-yl)-2-methylphenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-bromo-4-(3,3-difluoropyrrolidin-1-yl)-2-methylphenyl]carbamate
PubChem CID155906666
Molecular FormulaC16H21BrF2N2O2
Molecular Weight391.26 g/mol
Exact Mass390.08
IUPAC Nametert-butyl N-[5-bromo-4-(3,3-difluoropyrrolidin-1-yl)-2-methylphenyl]carbamate
SMILESCc1cc(N2CCC(F)(F)C2)c(Br)cc1NC(=O)OC(C)(C)C
InChIInChI=1S/C16H21BrF2N2O2/c1-10-7-13(21-6-5-16(18,19)9-21)11(17)8-12(10)20-14(22)23-15(2,3)4/h7-8H,5-6,9H2,1-4H3,(H,20,22)
InChIKeyKROHAKUACUSGPB-UHFFFAOYSA-N
XLogP4.95
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.26
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-bromo-4-(3,3-difluoropyrrolidin-1-yl)-2-methylphenyl]carbamate?
The IUPAC name of tert-butyl N-[5-bromo-4-(3,3-difluoropyrrolidin-1-yl)-2-methylphenyl]carbamate (CID 155906666) is tert-butyl N-[5-bromo-4-(3,3-difluoropyrrolidin-1-yl)-2-methylphenyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-bromo-4-(3,3-difluoropyrrolidin-1-yl)-2-methylphenyl]carbamate?
The canonical SMILES for tert-butyl N-[5-bromo-4-(3,3-difluoropyrrolidin-1-yl)-2-methylphenyl]carbamate is Cc1cc(N2CCC(F)(F)C2)c(Br)cc1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[5-bromo-4-(3,3-difluoropyrrolidin-1-yl)-2-methylphenyl]carbamate?
The InChIKey is KROHAKUACUSGPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrF2N2O2/c1-10-7-13(21-6-5-16(18,19)9-21)11(17)8-12(10)20-14(22)23-15(2,3)4/h7-8H,5-6,9H2,1-4H3,(H,20,22).
What are the key properties of tert-butyl N-[5-bromo-4-(3,3-difluoropyrrolidin-1-yl)-2-methylphenyl]carbamate?
tert-butyl N-[5-bromo-4-(3,3-difluoropyrrolidin-1-yl)-2-methylphenyl]carbamate has a molecular weight of 391.26 g/mol, XLogP of 4.95, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-bromo-4-(3,3-difluoropyrrolidin-1-yl)-2-methylphenyl]carbamate is sourced from PubChem (CID 155906666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).