methyl (3S,4S)-4-(3-hydroxyphenyl)pyrrolidine-3-carboxylate

C12H15NO3 — CID 129463071

IUPACmethyl (3S,4S)-4-(3-hydroxyphenyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@@H]1CNC[C@@H]1c1cccc(O)c1
InChIInChI=1S/C12H15NO3/c1-16-12(15)11-7-13-6-10(11)8-3-2-4-9(14)5-8/h2-5,10-11,13-14H,6-7H2,1H3/t10-,11-/m1/s1
InChIKeyZINKUFZEYBKMPZ-GHMZBOCLSA-N
MW221.26 g/mol
LogP0.87
Rot. Bonds2

About methyl (3S,4S)-4-(3-hydroxyphenyl)pyrrolidine-3-carboxylate

methyl (3S,4S)-4-(3-hydroxyphenyl)pyrrolidine-3-carboxylate (PubChem CID 129463071) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is methyl (3S,4S)-4-(3-hydroxyphenyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4S)-4-(3-hydroxyphenyl)pyrrolidine-3-carboxylate
PubChem CID129463071
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Namemethyl (3S,4S)-4-(3-hydroxyphenyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@@H]1CNC[C@@H]1c1cccc(O)c1
InChIInChI=1S/C12H15NO3/c1-16-12(15)11-7-13-6-10(11)8-3-2-4-9(14)5-8/h2-5,10-11,13-14H,6-7H2,1H3/t10-,11-/m1/s1
InChIKeyZINKUFZEYBKMPZ-GHMZBOCLSA-N
XLogP0.87
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (3R,4S)-4-(3-methylphenyl)pyrrolidine-3-carboxylate
CID 53484902
4-(3-hydroxyphenyl)pyrrolidine-3-carboxylic acid
CID 53398348
methyl (3S,4R)-4-(4-hydroxyphenyl)pyrrolidine-3-carboxylate;hydrochloride
CID 119056927
methyl (3R,4S)-4-(3,4-dichlorophenyl)pyrrolidine-3-carboxylate;hydrochloride
CID 67232915
1-[(3R,4S)-3-(3-hydroxyphenyl)piperidin-4-yl]ethanone
CID 58977830
methyl (3R,4R)-4-(1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylate
CID 129463108
methyl (3R,4R)-3-(3-methoxyphenyl)piperidine-4-carboxylate
CID 99942545
methyl (3R,4R)-4-(4-ethylphenyl)pyrrolidine-3-carboxylate
CID 129369498
methyl 4-(3-methoxyphenyl)piperidine-3-carboxylate;hydrochloride
CID 91798826
(3S,4R)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 2762171
methyl (3R,4R)-4-(furan-2-yl)pyrrolidine-3-carboxylate
CID 129413863
methyl (3R,4R)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylate
CID 51441231

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4S)-4-(3-hydroxyphenyl)pyrrolidine-3-carboxylate?
The IUPAC name of methyl (3S,4S)-4-(3-hydroxyphenyl)pyrrolidine-3-carboxylate (CID 129463071) is methyl (3S,4S)-4-(3-hydroxyphenyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (3S,4S)-4-(3-hydroxyphenyl)pyrrolidine-3-carboxylate?
The canonical SMILES for methyl (3S,4S)-4-(3-hydroxyphenyl)pyrrolidine-3-carboxylate is COC(=O)[C@@H]1CNC[C@@H]1c1cccc(O)c1.
What is the InChIKey of methyl (3S,4S)-4-(3-hydroxyphenyl)pyrrolidine-3-carboxylate?
The InChIKey is ZINKUFZEYBKMPZ-GHMZBOCLSA-N. The full InChI is InChI=1S/C12H15NO3/c1-16-12(15)11-7-13-6-10(11)8-3-2-4-9(14)5-8/h2-5,10-11,13-14H,6-7H2,1H3/t10-,11-/m1/s1.
What are the key properties of methyl (3S,4S)-4-(3-hydroxyphenyl)pyrrolidine-3-carboxylate?
methyl (3S,4S)-4-(3-hydroxyphenyl)pyrrolidine-3-carboxylate has a molecular weight of 221.26 g/mol, XLogP of 0.87, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4S)-4-(3-hydroxyphenyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 129463071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).