(4-methoxyphenyl)methyl (2S,4S)-4-hydroxypyrrolidine-2-carboxylate

C13H17NO4 — CID 64714789

IUPAC(4-methoxyphenyl)methyl (2S,4S)-4-hydroxypyrrolidine-2-carboxylate
SMILESCOc1ccc(COC(=O)[C@@H]2C[C@H](O)CN2)cc1
InChIInChI=1S/C13H17NO4/c1-17-11-4-2-9(3-5-11)8-18-13(16)12-6-10(15)7-14-12/h2-5,10,12,14-15H,6-8H2,1H3/t10-,12-/m0/s1
InChIKeyCCWAQBUFLCGTGW-JQWIXIFHSA-N
MW251.28 g/mol
LogP0.46
Rot. Bonds4

About (4-methoxyphenyl)methyl (2S,4S)-4-hydroxypyrrolidine-2-carboxylate

(4-methoxyphenyl)methyl (2S,4S)-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 64714789) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl (2S,4S)-4-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl (2S,4S)-4-hydroxypyrrolidine-2-carboxylate
PubChem CID64714789
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name(4-methoxyphenyl)methyl (2S,4S)-4-hydroxypyrrolidine-2-carboxylate
SMILESCOc1ccc(COC(=O)[C@@H]2C[C@H](O)CN2)cc1
InChIInChI=1S/C13H17NO4/c1-17-11-4-2-9(3-5-11)8-18-13(16)12-6-10(15)7-14-12/h2-5,10,12,14-15H,6-8H2,1H3/t10-,12-/m0/s1
InChIKeyCCWAQBUFLCGTGW-JQWIXIFHSA-N
XLogP0.46
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(4-methoxyphenyl)methyl 4-(hydroxymethyl)pyrrolidine-2-carboxylate
CID 123770403
(4-chlorophenyl)methyl (2S,4R)-4-hydroxypyrrolidine-2-carboxylate
CID 65127144
(4-chlorophenyl)methyl (2S)-4-hydroxypyrrolidine-2-carboxylate
CID 65126834
(4-methoxyphenyl)methyl (2S)-4-oxoazetidine-2-carboxylate
CID 70319681
benzyl 4-hydroxy-1-methylpyrrolidine-2-carboxylate;benzyl 4-hydroxypyrrolidine-2-carboxylate;methane
CID 158466809
(3-chlorophenyl)methyl (2S,4R)-4-hydroxypyrrolidine-2-carboxylate
CID 65127027
cis-(1R,2S)-2-[(4-methoxyphenyl)methoxycarbonyl]cyclopropane-1-carboxylic acid
CID 166500685
butyl (2S,4R)-4-hydroxypyrrolidine-2-carboxylate
CID 63843699
(2R,4S)-4-hydroxy-N-[[4-(methoxymethyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 125138978
4-hydroxy-N-[3-(4-methoxyphenoxy)propyl]pyrrolidine-2-carboxamide
CID 119747946
2-(2-methoxyethoxy)ethyl (2R,4R)-4-hydroxypyrrolidine-2-carboxylate
CID 104563509
(4-methoxyphenyl)methyl (2S,3R)-3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 146030054

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl (2S,4S)-4-hydroxypyrrolidine-2-carboxylate?
The IUPAC name of (4-methoxyphenyl)methyl (2S,4S)-4-hydroxypyrrolidine-2-carboxylate (CID 64714789) is (4-methoxyphenyl)methyl (2S,4S)-4-hydroxypyrrolidine-2-carboxylate.
What is the SMILES notation for (4-methoxyphenyl)methyl (2S,4S)-4-hydroxypyrrolidine-2-carboxylate?
The canonical SMILES for (4-methoxyphenyl)methyl (2S,4S)-4-hydroxypyrrolidine-2-carboxylate is COc1ccc(COC(=O)[C@@H]2C[C@H](O)CN2)cc1.
What is the InChIKey of (4-methoxyphenyl)methyl (2S,4S)-4-hydroxypyrrolidine-2-carboxylate?
The InChIKey is CCWAQBUFLCGTGW-JQWIXIFHSA-N. The full InChI is InChI=1S/C13H17NO4/c1-17-11-4-2-9(3-5-11)8-18-13(16)12-6-10(15)7-14-12/h2-5,10,12,14-15H,6-8H2,1H3/t10-,12-/m0/s1.
What are the key properties of (4-methoxyphenyl)methyl (2S,4S)-4-hydroxypyrrolidine-2-carboxylate?
(4-methoxyphenyl)methyl (2S,4S)-4-hydroxypyrrolidine-2-carboxylate has a molecular weight of 251.28 g/mol, XLogP of 0.46, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl (2S,4S)-4-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 64714789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).