methyl (2S,4R)-1-[(4-bromo-3-methylphenyl)methyl]-4-hydroxypyrrolidine-2-carboxylate

C14H18BrNO3 — CID 97159065

IUPACmethyl (2S,4R)-1-[(4-bromo-3-methylphenyl)methyl]-4-hydroxypyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](O)CN1Cc1ccc(Br)c(C)c1
InChIInChI=1S/C14H18BrNO3/c1-9-5-10(3-4-12(9)15)7-16-8-11(17)6-13(16)14(18)19-2/h3-5,11,13,17H,6-8H2,1-2H3/t11-,13+/m1/s1
InChIKeyDLDDJYHBCBOFON-YPMHNXCESA-N
MW328.21 g/mol
LogP1.87
Rot. Bonds3

About methyl (2S,4R)-1-[(4-bromo-3-methylphenyl)methyl]-4-hydroxypyrrolidine-2-carboxylate

methyl (2S,4R)-1-[(4-bromo-3-methylphenyl)methyl]-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 97159065) has the molecular formula C14H18BrNO3 and a molecular weight of 328.21 g/mol. Its IUPAC name is methyl (2S,4R)-1-[(4-bromo-3-methylphenyl)methyl]-4-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-1-[(4-bromo-3-methylphenyl)methyl]-4-hydroxypyrrolidine-2-carboxylate
PubChem CID97159065
Molecular FormulaC14H18BrNO3
Molecular Weight328.21 g/mol
Exact Mass327.05
IUPAC Namemethyl (2S,4R)-1-[(4-bromo-3-methylphenyl)methyl]-4-hydroxypyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](O)CN1Cc1ccc(Br)c(C)c1
InChIInChI=1S/C14H18BrNO3/c1-9-5-10(3-4-12(9)15)7-16-8-11(17)6-13(16)14(18)19-2/h3-5,11,13,17H,6-8H2,1-2H3/t11-,13+/m1/s1
InChIKeyDLDDJYHBCBOFON-YPMHNXCESA-N
XLogP1.87
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2R,4R)-1-[(4-bromo-3-methylphenyl)methyl]-4-hydroxypyrrolidine-2-carboxylate
CID 99824065
methyl 1-[(4-bromo-3-methylphenyl)methyl]-4-hydroxypyrrolidine-2-carboxylate
CID 91662426
methyl 1-[(4-bromo-3-fluorophenyl)methyl]-4-hydroxypyrrolidine-2-carboxylate
CID 91662422
methyl (2R,4R)-4-hydroxy-1-[(4-methoxyphenyl)methyl]pyrrolidine-2-carboxylate
CID 134263030
4-[(4-hydroxy-2-methoxycarbonylpyrrolidin-1-yl)methyl]benzoic acid
CID 115971503
[4-[[(2S,4R)-4-hydroxy-2-methoxycarbonylpyrrolidin-1-yl]methyl]phenyl]boronic acid
CID 166431191
methyl (2S,4S)-4-hydroxy-1-(thiophen-2-ylmethyl)pyrrolidine-2-carboxylate
CID 103886932
methyl 1-[(2-chlorophenyl)methyl]-4-hydroxypyrrolidine-2-carboxylate
CID 112632963
methyl 1-(furan-2-ylmethyl)-4-hydroxypyrrolidine-2-carboxylate
CID 112632882
methyl (2S,4S)-1-[(5-chlorothiophen-2-yl)methyl]-4-hydroxypyrrolidine-2-carboxylate
CID 71850550
methyl 4-hydroxy-1-(pyridin-2-ylmethyl)pyrrolidine-2-carboxylate
CID 112632795
methyl 1-[2-(3-bromoanilino)-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxylate
CID 115971697

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-1-[(4-bromo-3-methylphenyl)methyl]-4-hydroxypyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-1-[(4-bromo-3-methylphenyl)methyl]-4-hydroxypyrrolidine-2-carboxylate (CID 97159065) is methyl (2S,4R)-1-[(4-bromo-3-methylphenyl)methyl]-4-hydroxypyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-1-[(4-bromo-3-methylphenyl)methyl]-4-hydroxypyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-1-[(4-bromo-3-methylphenyl)methyl]-4-hydroxypyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@@H](O)CN1Cc1ccc(Br)c(C)c1.
What is the InChIKey of methyl (2S,4R)-1-[(4-bromo-3-methylphenyl)methyl]-4-hydroxypyrrolidine-2-carboxylate?
The InChIKey is DLDDJYHBCBOFON-YPMHNXCESA-N. The full InChI is InChI=1S/C14H18BrNO3/c1-9-5-10(3-4-12(9)15)7-16-8-11(17)6-13(16)14(18)19-2/h3-5,11,13,17H,6-8H2,1-2H3/t11-,13+/m1/s1.
What are the key properties of methyl (2S,4R)-1-[(4-bromo-3-methylphenyl)methyl]-4-hydroxypyrrolidine-2-carboxylate?
methyl (2S,4R)-1-[(4-bromo-3-methylphenyl)methyl]-4-hydroxypyrrolidine-2-carboxylate has a molecular weight of 328.21 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-1-[(4-bromo-3-methylphenyl)methyl]-4-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 97159065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).