tert-butyl N-[(1R)-1-[5-(2,5-difluorophenyl)-3H-pyrrol-2-yl]-2,2-dimethylpropyl]carbamate

C20H26F2N2O2 — CID 58507537

IUPACtert-butyl N-[(1R)-1-[5-(2,5-difluorophenyl)-3H-pyrrol-2-yl]-2,2-dimethylpropyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](C1=NC(c2cc(F)ccc2F)=CC1)C(C)(C)C
InChIInChI=1S/C20H26F2N2O2/c1-19(2,3)17(24-18(25)26-20(4,5)6)16-10-9-15(23-16)13-11-12(21)7-8-14(13)22/h7-9,11,17H,10H2,1-6H3,(H,24,25)/t17-/m0/s1
InChIKeyCBXGLPPDATVHJT-KRWDZBQOSA-N
MW364.44 g/mol
LogP5.09
Rot. Bonds3

About tert-butyl N-[(1R)-1-[5-(2,5-difluorophenyl)-3H-pyrrol-2-yl]-2,2-dimethylpropyl]carbamate

tert-butyl N-[(1R)-1-[5-(2,5-difluorophenyl)-3H-pyrrol-2-yl]-2,2-dimethylpropyl]carbamate (PubChem CID 58507537) has the molecular formula C20H26F2N2O2 and a molecular weight of 364.44 g/mol. Its IUPAC name is tert-butyl N-[(1R)-1-[5-(2,5-difluorophenyl)-3H-pyrrol-2-yl]-2,2-dimethylpropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R)-1-[5-(2,5-difluorophenyl)-3H-pyrrol-2-yl]-2,2-dimethylpropyl]carbamate
PubChem CID58507537
Molecular FormulaC20H26F2N2O2
Molecular Weight364.44 g/mol
Exact Mass364.20
IUPAC Nametert-butyl N-[(1R)-1-[5-(2,5-difluorophenyl)-3H-pyrrol-2-yl]-2,2-dimethylpropyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](C1=NC(c2cc(F)ccc2F)=CC1)C(C)(C)C
InChIInChI=1S/C20H26F2N2O2/c1-19(2,3)17(24-18(25)26-20(4,5)6)16-10-9-15(23-16)13-11-12(21)7-8-14(13)22/h7-9,11,17H,10H2,1-6H3,(H,24,25)/t17-/m0/s1
InChIKeyCBXGLPPDATVHJT-KRWDZBQOSA-N
XLogP5.09
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.44
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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tert-butyl N-[(2S)-1-[1-(4-fluorophenyl)ethenylimino]pent-4-en-2-yl]carbamate
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tert-butyl N-[(Z)-2-[ethyl(methyl)amino]-2-(2-fluorophenyl)ethenyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-1-[5-(2,5-difluorophenyl)-3H-pyrrol-2-yl]-2,2-dimethylpropyl]carbamate?
The IUPAC name of tert-butyl N-[(1R)-1-[5-(2,5-difluorophenyl)-3H-pyrrol-2-yl]-2,2-dimethylpropyl]carbamate (CID 58507537) is tert-butyl N-[(1R)-1-[5-(2,5-difluorophenyl)-3H-pyrrol-2-yl]-2,2-dimethylpropyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R)-1-[5-(2,5-difluorophenyl)-3H-pyrrol-2-yl]-2,2-dimethylpropyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R)-1-[5-(2,5-difluorophenyl)-3H-pyrrol-2-yl]-2,2-dimethylpropyl]carbamate is CC(C)(C)OC(=O)N[C@@H](C1=NC(c2cc(F)ccc2F)=CC1)C(C)(C)C.
What is the InChIKey of tert-butyl N-[(1R)-1-[5-(2,5-difluorophenyl)-3H-pyrrol-2-yl]-2,2-dimethylpropyl]carbamate?
The InChIKey is CBXGLPPDATVHJT-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H26F2N2O2/c1-19(2,3)17(24-18(25)26-20(4,5)6)16-10-9-15(23-16)13-11-12(21)7-8-14(13)22/h7-9,11,17H,10H2,1-6H3,(H,24,25)/t17-/m0/s1.
What are the key properties of tert-butyl N-[(1R)-1-[5-(2,5-difluorophenyl)-3H-pyrrol-2-yl]-2,2-dimethylpropyl]carbamate?
tert-butyl N-[(1R)-1-[5-(2,5-difluorophenyl)-3H-pyrrol-2-yl]-2,2-dimethylpropyl]carbamate has a molecular weight of 364.44 g/mol, XLogP of 5.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R)-1-[5-(2,5-difluorophenyl)-3H-pyrrol-2-yl]-2,2-dimethylpropyl]carbamate is sourced from PubChem (CID 58507537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).