tert-butyl N-[1-[5,6-difluoro-5-(methanesulfonamido)-4-phenylcyclohexa-1,3-dien-1-yl]-2-oxopyrrolidin-3-yl]carbamate

C22H27F2N3O5S — CID 175081424

IUPACtert-butyl N-[1-[5,6-difluoro-5-(methanesulfonamido)-4-phenylcyclohexa-1,3-dien-1-yl]-2-oxopyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(C2=CC=C(c3ccccc3)C(F)(NS(C)(=O)=O)C2F)C1=O
InChIInChI=1S/C22H27F2N3O5S/c1-21(2,3)32-20(29)25-16-12-13-27(19(16)28)17-11-10-15(14-8-6-5-7-9-14)22(24,18(17)23)26-33(4,30)31/h5-11,16,18,26H,12-13H2,1-4H3,(H,25,29)
InChIKeyDHMGGRRIDHYRBJ-UHFFFAOYSA-N
MW483.54 g/mol
LogP2.65
Rot. Bonds5

About tert-butyl N-[1-[5,6-difluoro-5-(methanesulfonamido)-4-phenylcyclohexa-1,3-dien-1-yl]-2-oxopyrrolidin-3-yl]carbamate

tert-butyl N-[1-[5,6-difluoro-5-(methanesulfonamido)-4-phenylcyclohexa-1,3-dien-1-yl]-2-oxopyrrolidin-3-yl]carbamate (PubChem CID 175081424) has the molecular formula C22H27F2N3O5S and a molecular weight of 483.54 g/mol. Its IUPAC name is tert-butyl N-[1-[5,6-difluoro-5-(methanesulfonamido)-4-phenylcyclohexa-1,3-dien-1-yl]-2-oxopyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[5,6-difluoro-5-(methanesulfonamido)-4-phenylcyclohexa-1,3-dien-1-yl]-2-oxopyrrolidin-3-yl]carbamate
PubChem CID175081424
Molecular FormulaC22H27F2N3O5S
Molecular Weight483.54 g/mol
Exact Mass483.16
IUPAC Nametert-butyl N-[1-[5,6-difluoro-5-(methanesulfonamido)-4-phenylcyclohexa-1,3-dien-1-yl]-2-oxopyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(C2=CC=C(c3ccccc3)C(F)(NS(C)(=O)=O)C2F)C1=O
InChIInChI=1S/C22H27F2N3O5S/c1-21(2,3)32-20(29)25-16-12-13-27(19(16)28)17-11-10-15(14-8-6-5-7-9-14)22(24,18(17)23)26-33(4,30)31/h5-11,16,18,26H,12-13H2,1-4H3,(H,25,29)
InChIKeyDHMGGRRIDHYRBJ-UHFFFAOYSA-N
XLogP2.65
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.54
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

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tert-butyl N-[(3S)-1-(1,2-oxazol-3-yl)-2-oxopyrrolidin-3-yl]carbamate
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tert-butyl N-(1-methyl-2-oxopyrrolidin-3-yl)carbamate
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(2,2-dimethyl-1-sulfonylpropyl)-[2-[3-fluoro-4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]phenyl]phenyl]carbamic acid
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tert-butyl N-[(3S)-1-[(3R)-1-benzylpyrrolidin-3-yl]-2-oxopyrrolidin-3-yl]carbamate
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(2,2-dimethyl-1-sulfonylpropyl)-[2-[6-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]-3-pyridinyl]phenyl]carbamic acid
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[5,6-difluoro-5-(methanesulfonamido)-4-phenylcyclohexa-1,3-dien-1-yl]-2-oxopyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[5,6-difluoro-5-(methanesulfonamido)-4-phenylcyclohexa-1,3-dien-1-yl]-2-oxopyrrolidin-3-yl]carbamate (CID 175081424) is tert-butyl N-[1-[5,6-difluoro-5-(methanesulfonamido)-4-phenylcyclohexa-1,3-dien-1-yl]-2-oxopyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[5,6-difluoro-5-(methanesulfonamido)-4-phenylcyclohexa-1,3-dien-1-yl]-2-oxopyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[5,6-difluoro-5-(methanesulfonamido)-4-phenylcyclohexa-1,3-dien-1-yl]-2-oxopyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(C2=CC=C(c3ccccc3)C(F)(NS(C)(=O)=O)C2F)C1=O.
What is the InChIKey of tert-butyl N-[1-[5,6-difluoro-5-(methanesulfonamido)-4-phenylcyclohexa-1,3-dien-1-yl]-2-oxopyrrolidin-3-yl]carbamate?
The InChIKey is DHMGGRRIDHYRBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F2N3O5S/c1-21(2,3)32-20(29)25-16-12-13-27(19(16)28)17-11-10-15(14-8-6-5-7-9-14)22(24,18(17)23)26-33(4,30)31/h5-11,16,18,26H,12-13H2,1-4H3,(H,25,29).
What are the key properties of tert-butyl N-[1-[5,6-difluoro-5-(methanesulfonamido)-4-phenylcyclohexa-1,3-dien-1-yl]-2-oxopyrrolidin-3-yl]carbamate?
tert-butyl N-[1-[5,6-difluoro-5-(methanesulfonamido)-4-phenylcyclohexa-1,3-dien-1-yl]-2-oxopyrrolidin-3-yl]carbamate has a molecular weight of 483.54 g/mol, XLogP of 2.65, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[5,6-difluoro-5-(methanesulfonamido)-4-phenylcyclohexa-1,3-dien-1-yl]-2-oxopyrrolidin-3-yl]carbamate is sourced from PubChem (CID 175081424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).