[(3R)-1-[2-bromo-5-hydroxy-4-(2-hydroxyacetyl)phenyl]pyrrolidin-3-yl] acetate

C14H16BrNO5 — CID 177290660

IUPAC[(3R)-1-[2-bromo-5-hydroxy-4-(2-hydroxyacetyl)phenyl]pyrrolidin-3-yl] acetate
SMILESCC(=O)O[C@@H]1CCN(c2cc(O)c(C(=O)CO)cc2Br)C1
InChIInChI=1S/C14H16BrNO5/c1-8(18)21-9-2-3-16(6-9)12-5-13(19)10(4-11(12)15)14(20)7-17/h4-5,9,17,19H,2-3,6-7H2,1H3/t9-/m1/s1
InChIKeyPRGJVDLLVSBOII-SECBINFHSA-N
MW358.19 g/mol
LogP1.47
Rot. Bonds4

About [(3R)-1-[2-bromo-5-hydroxy-4-(2-hydroxyacetyl)phenyl]pyrrolidin-3-yl] acetate

[(3R)-1-[2-bromo-5-hydroxy-4-(2-hydroxyacetyl)phenyl]pyrrolidin-3-yl] acetate (PubChem CID 177290660) has the molecular formula C14H16BrNO5 and a molecular weight of 358.19 g/mol. Its IUPAC name is [(3R)-1-[2-bromo-5-hydroxy-4-(2-hydroxyacetyl)phenyl]pyrrolidin-3-yl] acetate.

Molecular Properties

Compound Name[(3R)-1-[2-bromo-5-hydroxy-4-(2-hydroxyacetyl)phenyl]pyrrolidin-3-yl] acetate
PubChem CID177290660
Molecular FormulaC14H16BrNO5
Molecular Weight358.19 g/mol
Exact Mass357.02
IUPAC Name[(3R)-1-[2-bromo-5-hydroxy-4-(2-hydroxyacetyl)phenyl]pyrrolidin-3-yl] acetate
SMILESCC(=O)O[C@@H]1CCN(c2cc(O)c(C(=O)CO)cc2Br)C1
InChIInChI=1S/C14H16BrNO5/c1-8(18)21-9-2-3-16(6-9)12-5-13(19)10(4-11(12)15)14(20)7-17/h4-5,9,17,19H,2-3,6-7H2,1H3/t9-/m1/s1
InChIKeyPRGJVDLLVSBOII-SECBINFHSA-N
XLogP1.47
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.19
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 3-[2-(3-acetyloxypyrrolidin-1-yl)-5-bromophenyl]-2-methylprop-2-enoate
CID 91428070
lithium;(3S)-1-phenylpyrrolidin-3-ol;[(3S)-1-phenylpyrrolidin-3-yl] acetate;sulfane;hydroxide
CID 158883965
2-amino-4-bromo-5-[3-(2-hydroxyethyl)pyrrolidin-1-yl]benzoic acid
CID 114278376
[1-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]pyrrolidin-3-yl] acetate
CID 18706487
2-amino-4-fluoro-5-(3-methoxypyrrolidin-1-yl)benzoic acid
CID 103537163
[(3S,4S)-1-[2-bromo-4-[(3R)-3-ethoxypyrrolidin-1-yl]sulfonyl-5-methylphenyl]-4-propylpyrrolidin-3-yl]methanol
CID 167849379
ethyl 3-[5-bromo-2-(3-methoxypyrrolidin-1-yl)phenyl]-2-methylprop-2-enoate
CID 91327228
1-[5-bromo-2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]phenyl]ethanone
CID 114798037
1-[4-bromo-2-(3-propoxypiperidin-1-yl)phenyl]ethanone
CID 82967445
[(3S)-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] acetate
CID 155160735
[1-(4-methylsulfonylphenyl)piperidin-4-yl] acetate
CID 133451665
1-[5-bromo-2-(3-propoxypiperidin-1-yl)phenyl]ethanone
CID 82967366

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[2-bromo-5-hydroxy-4-(2-hydroxyacetyl)phenyl]pyrrolidin-3-yl] acetate?
The IUPAC name of [(3R)-1-[2-bromo-5-hydroxy-4-(2-hydroxyacetyl)phenyl]pyrrolidin-3-yl] acetate (CID 177290660) is [(3R)-1-[2-bromo-5-hydroxy-4-(2-hydroxyacetyl)phenyl]pyrrolidin-3-yl] acetate.
What is the SMILES notation for [(3R)-1-[2-bromo-5-hydroxy-4-(2-hydroxyacetyl)phenyl]pyrrolidin-3-yl] acetate?
The canonical SMILES for [(3R)-1-[2-bromo-5-hydroxy-4-(2-hydroxyacetyl)phenyl]pyrrolidin-3-yl] acetate is CC(=O)O[C@@H]1CCN(c2cc(O)c(C(=O)CO)cc2Br)C1.
What is the InChIKey of [(3R)-1-[2-bromo-5-hydroxy-4-(2-hydroxyacetyl)phenyl]pyrrolidin-3-yl] acetate?
The InChIKey is PRGJVDLLVSBOII-SECBINFHSA-N. The full InChI is InChI=1S/C14H16BrNO5/c1-8(18)21-9-2-3-16(6-9)12-5-13(19)10(4-11(12)15)14(20)7-17/h4-5,9,17,19H,2-3,6-7H2,1H3/t9-/m1/s1.
What are the key properties of [(3R)-1-[2-bromo-5-hydroxy-4-(2-hydroxyacetyl)phenyl]pyrrolidin-3-yl] acetate?
[(3R)-1-[2-bromo-5-hydroxy-4-(2-hydroxyacetyl)phenyl]pyrrolidin-3-yl] acetate has a molecular weight of 358.19 g/mol, XLogP of 1.47, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[2-bromo-5-hydroxy-4-(2-hydroxyacetyl)phenyl]pyrrolidin-3-yl] acetate is sourced from PubChem (CID 177290660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).