[(2S,4R)-1-[(4-bromo-2-methoxyphenyl)methyl]-4-methoxypyrrolidin-2-yl]methanol

C14H20BrNO3 — CID 128980030

IUPAC[(2S,4R)-1-[(4-bromo-2-methoxyphenyl)methyl]-4-methoxypyrrolidin-2-yl]methanol
SMILESCOc1cc(Br)ccc1CN1C[C@H](OC)C[C@H]1CO
InChIInChI=1S/C14H20BrNO3/c1-18-13-6-12(9-17)16(8-13)7-10-3-4-11(15)5-14(10)19-2/h3-5,12-13,17H,6-9H2,1-2H3/t12-,13+/m0/s1
InChIKeyRLOIVXXMDQVBTI-QWHCGFSZSA-N
MW330.22 g/mol
LogP2.04
Rot. Bonds5

About [(2S,4R)-1-[(4-bromo-2-methoxyphenyl)methyl]-4-methoxypyrrolidin-2-yl]methanol

[(2S,4R)-1-[(4-bromo-2-methoxyphenyl)methyl]-4-methoxypyrrolidin-2-yl]methanol (PubChem CID 128980030) has the molecular formula C14H20BrNO3 and a molecular weight of 330.22 g/mol. Its IUPAC name is [(2S,4R)-1-[(4-bromo-2-methoxyphenyl)methyl]-4-methoxypyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2S,4R)-1-[(4-bromo-2-methoxyphenyl)methyl]-4-methoxypyrrolidin-2-yl]methanol
PubChem CID128980030
Molecular FormulaC14H20BrNO3
Molecular Weight330.22 g/mol
Exact Mass329.06
IUPAC Name[(2S,4R)-1-[(4-bromo-2-methoxyphenyl)methyl]-4-methoxypyrrolidin-2-yl]methanol
SMILESCOc1cc(Br)ccc1CN1C[C@H](OC)C[C@H]1CO
InChIInChI=1S/C14H20BrNO3/c1-18-13-6-12(9-17)16(8-13)7-10-3-4-11(15)5-14(10)19-2/h3-5,12-13,17H,6-9H2,1-2H3/t12-,13+/m0/s1
InChIKeyRLOIVXXMDQVBTI-QWHCGFSZSA-N
XLogP2.04
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.22
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-1-[(4-bromo-2-methoxyphenyl)methyl]-4-methoxypyrrolidin-2-yl]methanol?
The IUPAC name of [(2S,4R)-1-[(4-bromo-2-methoxyphenyl)methyl]-4-methoxypyrrolidin-2-yl]methanol (CID 128980030) is [(2S,4R)-1-[(4-bromo-2-methoxyphenyl)methyl]-4-methoxypyrrolidin-2-yl]methanol.
What is the SMILES notation for [(2S,4R)-1-[(4-bromo-2-methoxyphenyl)methyl]-4-methoxypyrrolidin-2-yl]methanol?
The canonical SMILES for [(2S,4R)-1-[(4-bromo-2-methoxyphenyl)methyl]-4-methoxypyrrolidin-2-yl]methanol is COc1cc(Br)ccc1CN1C[C@H](OC)C[C@H]1CO.
What is the InChIKey of [(2S,4R)-1-[(4-bromo-2-methoxyphenyl)methyl]-4-methoxypyrrolidin-2-yl]methanol?
The InChIKey is RLOIVXXMDQVBTI-QWHCGFSZSA-N. The full InChI is InChI=1S/C14H20BrNO3/c1-18-13-6-12(9-17)16(8-13)7-10-3-4-11(15)5-14(10)19-2/h3-5,12-13,17H,6-9H2,1-2H3/t12-,13+/m0/s1.
What are the key properties of [(2S,4R)-1-[(4-bromo-2-methoxyphenyl)methyl]-4-methoxypyrrolidin-2-yl]methanol?
[(2S,4R)-1-[(4-bromo-2-methoxyphenyl)methyl]-4-methoxypyrrolidin-2-yl]methanol has a molecular weight of 330.22 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-1-[(4-bromo-2-methoxyphenyl)methyl]-4-methoxypyrrolidin-2-yl]methanol is sourced from PubChem (CID 128980030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).