(4-bromo-2-fluorophenyl)-[1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]pyrrolidin-3-yl]methanone

C16H21BrFNO3 — CID 176849358

IUPAC(4-bromo-2-fluorophenyl)-[1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]pyrrolidin-3-yl]methanone
SMILESCC(C)(C)OC(O)N1CCC(C(=O)c2ccc(Br)cc2F)C1
InChIInChI=1S/C16H21BrFNO3/c1-16(2,3)22-15(21)19-7-6-10(9-19)14(20)12-5-4-11(17)8-13(12)18/h4-5,8,10,15,21H,6-7,9H2,1-3H3
InChIKeyMFQLPCBTGNTTGF-UHFFFAOYSA-N
MW374.25 g/mol
LogP3.18
Rot. Bonds4

About (4-bromo-2-fluorophenyl)-[1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]pyrrolidin-3-yl]methanone

(4-bromo-2-fluorophenyl)-[1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]pyrrolidin-3-yl]methanone (PubChem CID 176849358) has the molecular formula C16H21BrFNO3 and a molecular weight of 374.25 g/mol. Its IUPAC name is (4-bromo-2-fluorophenyl)-[1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]pyrrolidin-3-yl]methanone.

Molecular Properties

Compound Name(4-bromo-2-fluorophenyl)-[1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]pyrrolidin-3-yl]methanone
PubChem CID176849358
Molecular FormulaC16H21BrFNO3
Molecular Weight374.25 g/mol
Exact Mass373.07
IUPAC Name(4-bromo-2-fluorophenyl)-[1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]pyrrolidin-3-yl]methanone
SMILESCC(C)(C)OC(O)N1CCC(C(=O)c2ccc(Br)cc2F)C1
InChIInChI=1S/C16H21BrFNO3/c1-16(2,3)22-15(21)19-7-6-10(9-19)14(20)12-5-4-11(17)8-13(12)18/h4-5,8,10,15,21H,6-7,9H2,1-3H3
InChIKeyMFQLPCBTGNTTGF-UHFFFAOYSA-N
XLogP3.18
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.25
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(4-bromo-2-fluorophenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 82974099
(4-bromo-2-fluorophenyl)-(3,5-dimethylcyclohexyl)methanone
CID 114905837
(4-bromo-2-fluorophenyl)-(4-ethylcyclohexyl)methanone
CID 114905882
1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]piperidine-4-carboxylic acid
CID 154475897
[1-(4-bromo-2-fluorobenzoyl)piperidin-4-yl]-(4-methoxyphenyl)methanone
CID 25475454
(3S)-1-(4-bromo-2-fluorobenzoyl)pyrrolidine-3-carboxylic acid
CID 94917320
4-bromo-2-fluoro-N-[(1-methylpiperidin-4-yl)methyl]benzamide
CID 51093597
tert-butyl (3S)-3-[2-(4-bromo-2-fluorophenyl)-2-oxoethyl]pyrrolidine-1-carboxylate
CID 159472605
(4-amino-3-methylpiperidin-1-yl)-(4-bromo-2-fluorophenyl)methanone
CID 79879444
(4-bromo-2-fluorophenyl)-(3-hydroxypyrrolidin-1-yl)methanone
CID 62918089
1-[1-(4-bromo-2-fluorophenyl)ethyl]azetidine-3-carboxylic acid
CID 82973600
(4-bromo-2-fluorophenyl)-(4-propan-2-ylpiperazin-1-yl)methanone
CID 43420911

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-fluorophenyl)-[1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]pyrrolidin-3-yl]methanone?
The IUPAC name of (4-bromo-2-fluorophenyl)-[1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]pyrrolidin-3-yl]methanone (CID 176849358) is (4-bromo-2-fluorophenyl)-[1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]pyrrolidin-3-yl]methanone.
What is the SMILES notation for (4-bromo-2-fluorophenyl)-[1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]pyrrolidin-3-yl]methanone?
The canonical SMILES for (4-bromo-2-fluorophenyl)-[1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]pyrrolidin-3-yl]methanone is CC(C)(C)OC(O)N1CCC(C(=O)c2ccc(Br)cc2F)C1.
What is the InChIKey of (4-bromo-2-fluorophenyl)-[1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]pyrrolidin-3-yl]methanone?
The InChIKey is MFQLPCBTGNTTGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrFNO3/c1-16(2,3)22-15(21)19-7-6-10(9-19)14(20)12-5-4-11(17)8-13(12)18/h4-5,8,10,15,21H,6-7,9H2,1-3H3.
What are the key properties of (4-bromo-2-fluorophenyl)-[1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]pyrrolidin-3-yl]methanone?
(4-bromo-2-fluorophenyl)-[1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]pyrrolidin-3-yl]methanone has a molecular weight of 374.25 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-fluorophenyl)-[1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]pyrrolidin-3-yl]methanone is sourced from PubChem (CID 176849358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).