(2-bromo-4-chlorophenyl)-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]methanone

C13H15BrClNO3 — CID 128984756

IUPAC(2-bromo-4-chlorophenyl)-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]methanone
SMILESCO[C@@H]1C[C@@H](CO)N(C(=O)c2ccc(Cl)cc2Br)C1
InChIInChI=1S/C13H15BrClNO3/c1-19-10-5-9(7-17)16(6-10)13(18)11-3-2-8(15)4-12(11)14/h2-4,9-10,17H,5-7H2,1H3/t9-,10+/m0/s1
InChIKeyAPJYYTBHWPZIIT-VHSXEESVSA-N
MW348.62 g/mol
LogP2.32
Rot. Bonds3

About (2-bromo-4-chlorophenyl)-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]methanone

(2-bromo-4-chlorophenyl)-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]methanone (PubChem CID 128984756) has the molecular formula C13H15BrClNO3 and a molecular weight of 348.62 g/mol. Its IUPAC name is (2-bromo-4-chlorophenyl)-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(2-bromo-4-chlorophenyl)-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]methanone
PubChem CID128984756
Molecular FormulaC13H15BrClNO3
Molecular Weight348.62 g/mol
Exact Mass346.99
IUPAC Name(2-bromo-4-chlorophenyl)-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]methanone
SMILESCO[C@@H]1C[C@@H](CO)N(C(=O)c2ccc(Cl)cc2Br)C1
InChIInChI=1S/C13H15BrClNO3/c1-19-10-5-9(7-17)16(6-10)13(18)11-3-2-8(15)4-12(11)14/h2-4,9-10,17H,5-7H2,1H3/t9-,10+/m0/s1
InChIKeyAPJYYTBHWPZIIT-VHSXEESVSA-N
XLogP2.32
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.62
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-bromo-2-fluorophenyl)-[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]methanone
CID 128985553
[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-(2,3,4-trifluorophenyl)methanone
CID 128985419
(2-chloro-4-fluorophenyl)-[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]methanone
CID 128985191
(4-bromo-3-chlorophenyl)-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]methanone
CID 128984758
(2-chloro-4,5-difluorophenyl)-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]methanone
CID 128990376
(4-fluoronaphthalen-1-yl)-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]methanone
CID 128990385
(2-chloro-3-fluorophenyl)-[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]methanone
CID 128985611
[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-(2,4,5-trifluorophenyl)methanone
CID 128971128
(2-bromofuran-3-yl)-[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]methanone
CID 128985269
(2-chlorofuran-3-yl)-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]methanone
CID 128984908
[2-fluoro-4-(4-fluorophenyl)phenyl]-[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]methanone
CID 128985164
(2-bromo-4-chlorophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 99634668

Frequently Asked Questions

What is the IUPAC name of (2-bromo-4-chlorophenyl)-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]methanone?
The IUPAC name of (2-bromo-4-chlorophenyl)-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]methanone (CID 128984756) is (2-bromo-4-chlorophenyl)-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]methanone.
What is the SMILES notation for (2-bromo-4-chlorophenyl)-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]methanone?
The canonical SMILES for (2-bromo-4-chlorophenyl)-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]methanone is CO[C@@H]1C[C@@H](CO)N(C(=O)c2ccc(Cl)cc2Br)C1.
What is the InChIKey of (2-bromo-4-chlorophenyl)-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]methanone?
The InChIKey is APJYYTBHWPZIIT-VHSXEESVSA-N. The full InChI is InChI=1S/C13H15BrClNO3/c1-19-10-5-9(7-17)16(6-10)13(18)11-3-2-8(15)4-12(11)14/h2-4,9-10,17H,5-7H2,1H3/t9-,10+/m0/s1.
What are the key properties of (2-bromo-4-chlorophenyl)-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]methanone?
(2-bromo-4-chlorophenyl)-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]methanone has a molecular weight of 348.62 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4-chlorophenyl)-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]methanone is sourced from PubChem (CID 128984756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).