[1-[(3S)-3-[(3-bromo-2-pyridinyl)oxy]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl] acetate

C15H19BrN2O4 — CID 129417668

IUPAC[1-[(3S)-3-[(3-bromo-2-pyridinyl)oxy]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl] acetate
SMILESCC(=O)OC(C)(C)C(=O)N1CC[C@H](Oc2ncccc2Br)C1
InChIInChI=1S/C15H19BrN2O4/c1-10(19)22-15(2,3)14(20)18-8-6-11(9-18)21-13-12(16)5-4-7-17-13/h4-5,7,11H,6,8-9H2,1-3H3/t11-/m0/s1
InChIKeyQXMJNFJQRMPAAY-NSHDSACASA-N
MW371.23 g/mol
LogP2.17
Rot. Bonds4

About [1-[(3S)-3-[(3-bromo-2-pyridinyl)oxy]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl] acetate

[1-[(3S)-3-[(3-bromo-2-pyridinyl)oxy]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl] acetate (PubChem CID 129417668) has the molecular formula C15H19BrN2O4 and a molecular weight of 371.23 g/mol. Its IUPAC name is [1-[(3S)-3-[(3-bromo-2-pyridinyl)oxy]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl] acetate.

Molecular Properties

Compound Name[1-[(3S)-3-[(3-bromo-2-pyridinyl)oxy]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl] acetate
PubChem CID129417668
Molecular FormulaC15H19BrN2O4
Molecular Weight371.23 g/mol
Exact Mass370.05
IUPAC Name[1-[(3S)-3-[(3-bromo-2-pyridinyl)oxy]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl] acetate
SMILESCC(=O)OC(C)(C)C(=O)N1CC[C@H](Oc2ncccc2Br)C1
InChIInChI=1S/C15H19BrN2O4/c1-10(19)22-15(2,3)14(20)18-8-6-11(9-18)21-13-12(16)5-4-7-17-13/h4-5,7,11H,6,8-9H2,1-3H3/t11-/m0/s1
InChIKeyQXMJNFJQRMPAAY-NSHDSACASA-N
XLogP2.17
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.23
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [1-[(3S)-3-[(3-bromo-2-pyridinyl)oxy]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl] acetate with MolForge

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Related Compounds

tert-butyl (3R)-3-[(3-bromo-2-pyridinyl)oxy]pyrrolidine-1-carboxylate
CID 97102850
1-[(3R)-3-[(3-bromo-2-pyridinyl)oxy]pyrrolidin-1-yl]-3,3,3-trifluoropropan-1-one
CID 129418139
[(3R)-3-[(3-bromo-2-pyridinyl)oxy]pyrrolidin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone
CID 129417980
[4-[(3-bromo-2-pyridinyl)oxy]piperidin-1-yl]-cyclopropylmethanone
CID 71799453
[(3S)-3-[(3-bromo-2-pyridinyl)oxy]pyrrolidin-1-yl]-(furan-3-yl)methanone
CID 129418013
1-[4-[(3-bromo-2-pyridinyl)oxy]piperidin-1-yl]but-2-en-1-one
CID 91939329
[3-[(3-bromo-2-pyridinyl)oxy]azetidin-1-yl]-cyclopropylmethanone
CID 122249860
[2-methyl-1-[3-(2-methylpyrimidin-4-yl)oxypiperidin-1-yl]-1-oxopropan-2-yl] acetate
CID 122260957
[(3S)-3-[(3-bromo-2-pyridinyl)oxy]pyrrolidin-1-yl]-[2-(difluoromethylsulfanyl)phenyl]methanone
CID 129416252
[(3R)-3-[(3-bromo-2-pyridinyl)oxy]pyrrolidin-1-yl]-(5-phenyl-1,2-oxazol-3-yl)methanone
CID 129417351
[4-[(3-bromo-2-pyridinyl)oxy]piperidin-1-yl]-(1,2-oxazol-5-yl)methanone
CID 71799430
methyl 4-[(3R)-3-[(3-bromo-2-pyridinyl)oxy]pyrrolidin-1-yl]sulfonylbenzoate
CID 129417585

Frequently Asked Questions

What is the IUPAC name of [1-[(3S)-3-[(3-bromo-2-pyridinyl)oxy]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl] acetate?
The IUPAC name of [1-[(3S)-3-[(3-bromo-2-pyridinyl)oxy]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl] acetate (CID 129417668) is [1-[(3S)-3-[(3-bromo-2-pyridinyl)oxy]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl] acetate.
What is the SMILES notation for [1-[(3S)-3-[(3-bromo-2-pyridinyl)oxy]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl] acetate?
The canonical SMILES for [1-[(3S)-3-[(3-bromo-2-pyridinyl)oxy]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl] acetate is CC(=O)OC(C)(C)C(=O)N1CC[C@H](Oc2ncccc2Br)C1.
What is the InChIKey of [1-[(3S)-3-[(3-bromo-2-pyridinyl)oxy]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl] acetate?
The InChIKey is QXMJNFJQRMPAAY-NSHDSACASA-N. The full InChI is InChI=1S/C15H19BrN2O4/c1-10(19)22-15(2,3)14(20)18-8-6-11(9-18)21-13-12(16)5-4-7-17-13/h4-5,7,11H,6,8-9H2,1-3H3/t11-/m0/s1.
What are the key properties of [1-[(3S)-3-[(3-bromo-2-pyridinyl)oxy]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl] acetate?
[1-[(3S)-3-[(3-bromo-2-pyridinyl)oxy]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl] acetate has a molecular weight of 371.23 g/mol, XLogP of 2.17, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3S)-3-[(3-bromo-2-pyridinyl)oxy]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl] acetate is sourced from PubChem (CID 129417668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).