methyl 4-hydroxy-1-[3-(3-methylphenoxy)propyl]pyrrolidine-2-carboxylate

C16H23NO4 — CID 115971528

IUPACmethyl 4-hydroxy-1-[3-(3-methylphenoxy)propyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(O)CN1CCCOc1cccc(C)c1
InChIInChI=1S/C16H23NO4/c1-12-5-3-6-14(9-12)21-8-4-7-17-11-13(18)10-15(17)16(19)20-2/h3,5-6,9,13,15,18H,4,7-8,10-11H2,1-2H3
InChIKeyBNFYQUIREWYEMW-UHFFFAOYSA-N
MW293.36 g/mol
LogP1.37
Rot. Bonds6

About methyl 4-hydroxy-1-[3-(3-methylphenoxy)propyl]pyrrolidine-2-carboxylate

methyl 4-hydroxy-1-[3-(3-methylphenoxy)propyl]pyrrolidine-2-carboxylate (PubChem CID 115971528) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is methyl 4-hydroxy-1-[3-(3-methylphenoxy)propyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-hydroxy-1-[3-(3-methylphenoxy)propyl]pyrrolidine-2-carboxylate
PubChem CID115971528
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Namemethyl 4-hydroxy-1-[3-(3-methylphenoxy)propyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(O)CN1CCCOc1cccc(C)c1
InChIInChI=1S/C16H23NO4/c1-12-5-3-6-14(9-12)21-8-4-7-17-11-13(18)10-15(17)16(19)20-2/h3,5-6,9,13,15,18H,4,7-8,10-11H2,1-2H3
InChIKeyBNFYQUIREWYEMW-UHFFFAOYSA-N
XLogP1.37
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 1-[3-(4-chlorophenoxy)propyl]-4-hydroxypyrrolidine-2-carboxylate
CID 115971584
1-[3-(3-methylphenoxy)propyl]piperidin-4-ol
CID 39352208
methyl 4-hydroxy-1-(pyridin-2-ylmethyl)pyrrolidine-2-carboxylate
CID 112632795
(2R,4R)-4-hydroxy-1-[3-(3-methoxyphenyl)propyl]pyrrolidine-2-carboxamide
CID 97216797
4-methyl-1-[3-(3-methylphenoxy)propyl]pyrrolidine-3-carboxylic acid
CID 63721052
methyl 4-hydroxy-1-[(6-methoxy-2-pyridinyl)methyl]pyrrolidine-2-carboxylate
CID 112632824
methyl (2R)-1-[3-(3-cyanophenoxy)propyl]pyrrolidine-2-carboxylate
CID 97062500
3-methyl-1-[3-(3-methylphenoxy)propyl]piperidine-2-carboxylic acid
CID 107072339
1-[3-(3-methylphenoxy)propyl]piperidine-4-carboxylic acid
CID 43441464
methyl 1-(furan-2-ylmethyl)-4-hydroxypyrrolidine-2-carboxylate
CID 112632882
1-methyl-3-[4-(3-methylphenoxy)butoxy]benzene
CID 2237989
1-[3-(3-methylphenoxy)propyl]piperidine-2-carbaldehyde
CID 62654960

Frequently Asked Questions

What is the IUPAC name of methyl 4-hydroxy-1-[3-(3-methylphenoxy)propyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl 4-hydroxy-1-[3-(3-methylphenoxy)propyl]pyrrolidine-2-carboxylate (CID 115971528) is methyl 4-hydroxy-1-[3-(3-methylphenoxy)propyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 4-hydroxy-1-[3-(3-methylphenoxy)propyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 4-hydroxy-1-[3-(3-methylphenoxy)propyl]pyrrolidine-2-carboxylate is COC(=O)C1CC(O)CN1CCCOc1cccc(C)c1.
What is the InChIKey of methyl 4-hydroxy-1-[3-(3-methylphenoxy)propyl]pyrrolidine-2-carboxylate?
The InChIKey is BNFYQUIREWYEMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-12-5-3-6-14(9-12)21-8-4-7-17-11-13(18)10-15(17)16(19)20-2/h3,5-6,9,13,15,18H,4,7-8,10-11H2,1-2H3.
What are the key properties of methyl 4-hydroxy-1-[3-(3-methylphenoxy)propyl]pyrrolidine-2-carboxylate?
methyl 4-hydroxy-1-[3-(3-methylphenoxy)propyl]pyrrolidine-2-carboxylate has a molecular weight of 293.36 g/mol, XLogP of 1.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-hydroxy-1-[3-(3-methylphenoxy)propyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 115971528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).