[5-bromo-2-(difluoromethoxy)phenyl]methyl (3R)-1-methyl-5-oxopyrrolidine-3-carboxylate

C14H14BrF2NO4 — CID 94815429

IUPAC[5-bromo-2-(difluoromethoxy)phenyl]methyl (3R)-1-methyl-5-oxopyrrolidine-3-carboxylate
SMILESCN1C[C@H](C(=O)OCc2cc(Br)ccc2OC(F)F)CC1=O
InChIInChI=1S/C14H14BrF2NO4/c1-18-6-8(5-12(18)19)13(20)21-7-9-4-10(15)2-3-11(9)22-14(16)17/h2-4,8,14H,5-7H2,1H3/t8-/m1/s1
InChIKeyGAKXEGCHYJJABU-MRVPVSSYSA-N
MW378.17 g/mol
LogP2.57
Rot. Bonds5

About [5-bromo-2-(difluoromethoxy)phenyl]methyl (3R)-1-methyl-5-oxopyrrolidine-3-carboxylate

[5-bromo-2-(difluoromethoxy)phenyl]methyl (3R)-1-methyl-5-oxopyrrolidine-3-carboxylate (PubChem CID 94815429) has the molecular formula C14H14BrF2NO4 and a molecular weight of 378.17 g/mol. Its IUPAC name is [5-bromo-2-(difluoromethoxy)phenyl]methyl (3R)-1-methyl-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[5-bromo-2-(difluoromethoxy)phenyl]methyl (3R)-1-methyl-5-oxopyrrolidine-3-carboxylate
PubChem CID94815429
Molecular FormulaC14H14BrF2NO4
Molecular Weight378.17 g/mol
Exact Mass377.01
IUPAC Name[5-bromo-2-(difluoromethoxy)phenyl]methyl (3R)-1-methyl-5-oxopyrrolidine-3-carboxylate
SMILESCN1C[C@H](C(=O)OCc2cc(Br)ccc2OC(F)F)CC1=O
InChIInChI=1S/C14H14BrF2NO4/c1-18-6-8(5-12(18)19)13(20)21-7-9-4-10(15)2-3-11(9)22-14(16)17/h2-4,8,14H,5-7H2,1H3/t8-/m1/s1
InChIKeyGAKXEGCHYJJABU-MRVPVSSYSA-N
XLogP2.57
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.17
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]cyclopentane-1-carboxamide
CID 119766513
N-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-1-methyl-5-oxopyrrolidine-3-carboxamide
CID 71985912
2-[[5-bromo-2-(difluoromethoxy)phenyl]methylamino]propanamide
CID 43232569
1-[1-[3-[5-bromo-2-(difluoromethoxy)phenyl]propanoyl]azetidin-3-yl]piperidine-4-carboxamide
CID 121153933
(2S)-2-amino-N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]propanamide;hydrochloride
CID 119313626
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-methylpyrrolidin-3-amine
CID 61462307
4-[[5-bromo-2-(difluoromethoxy)phenyl]methylamino]cyclohexane-1-carboxylic acid
CID 120509911
2,2-dimethylpropane;[3-(1-methyl-5-oxopyrrolidine-3-carbonyl)oxy-2,2-bis[(1-methyl-5-oxopyrrolidine-3-carbonyl)oxymethyl]propyl] 1-methyl-5-oxopyrrolidine-3-carboxylate
CID 173112698
3-amino-N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-2-methylbutanamide
CID 120500084
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-methylpiperidin-4-amine
CID 43223597
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]hydroxylamine
CID 82686505
(3-bromophenyl)methyl 1-(4-butylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 3404462

Frequently Asked Questions

What is the IUPAC name of [5-bromo-2-(difluoromethoxy)phenyl]methyl (3R)-1-methyl-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [5-bromo-2-(difluoromethoxy)phenyl]methyl (3R)-1-methyl-5-oxopyrrolidine-3-carboxylate (CID 94815429) is [5-bromo-2-(difluoromethoxy)phenyl]methyl (3R)-1-methyl-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [5-bromo-2-(difluoromethoxy)phenyl]methyl (3R)-1-methyl-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [5-bromo-2-(difluoromethoxy)phenyl]methyl (3R)-1-methyl-5-oxopyrrolidine-3-carboxylate is CN1C[C@H](C(=O)OCc2cc(Br)ccc2OC(F)F)CC1=O.
What is the InChIKey of [5-bromo-2-(difluoromethoxy)phenyl]methyl (3R)-1-methyl-5-oxopyrrolidine-3-carboxylate?
The InChIKey is GAKXEGCHYJJABU-MRVPVSSYSA-N. The full InChI is InChI=1S/C14H14BrF2NO4/c1-18-6-8(5-12(18)19)13(20)21-7-9-4-10(15)2-3-11(9)22-14(16)17/h2-4,8,14H,5-7H2,1H3/t8-/m1/s1.
What are the key properties of [5-bromo-2-(difluoromethoxy)phenyl]methyl (3R)-1-methyl-5-oxopyrrolidine-3-carboxylate?
[5-bromo-2-(difluoromethoxy)phenyl]methyl (3R)-1-methyl-5-oxopyrrolidine-3-carboxylate has a molecular weight of 378.17 g/mol, XLogP of 2.57, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-bromo-2-(difluoromethoxy)phenyl]methyl (3R)-1-methyl-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 94815429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).