methyl 1-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidine-3-carboxylate

C14H19NO3 — CID 112631199

IUPACmethyl 1-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CCN(Cc2ccc(CO)cc2)C1
InChIInChI=1S/C14H19NO3/c1-18-14(17)13-6-7-15(9-13)8-11-2-4-12(10-16)5-3-11/h2-5,13,16H,6-10H2,1H3
InChIKeyWCUAFEVCRYBNIR-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.17
Rot. Bonds4

About methyl 1-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidine-3-carboxylate

methyl 1-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidine-3-carboxylate (PubChem CID 112631199) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is methyl 1-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidine-3-carboxylate
PubChem CID112631199
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Namemethyl 1-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CCN(Cc2ccc(CO)cc2)C1
InChIInChI=1S/C14H19NO3/c1-18-14(17)13-6-7-15(9-13)8-11-2-4-12(10-16)5-3-11/h2-5,13,16H,6-10H2,1H3
InChIKeyWCUAFEVCRYBNIR-UHFFFAOYSA-N
XLogP1.17
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1-[(4-ethylphenyl)methyl]pyrrolidine-3-carboxylate
CID 78992354
methyl 1-[(4-bromophenyl)methyl]pyrrolidine-3-carboxylate
CID 112730681
methyl 1-[(4-methoxycarbonylphenyl)methyl]pyrrolidine-3-carboxylate
CID 112730539
methyl 1-[(3,5-dimethylphenyl)methyl]pyrrolidine-3-carboxylate
CID 113224754
methyl 1-[[4-(aminomethyl)phenyl]methyl]piperidine-3-carboxylate
CID 115533762
methyl 1-[(4-methoxyphenyl)methyl]piperidine-3-carboxylate;hydrochloride
CID 14181476
methyl (3S)-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxylate
CID 142605380
fluoro 1-benzylpyrrolidine-3-carboxylate
CID 143050363
tert-butyl (3R)-1-benzylpyrrolidine-3-carboxylate
CID 53487886
methyl 1-[(2,6-difluorophenyl)methyl]pyrrolidine-3-carboxylate
CID 113345340
methyl 1-[(6-chloro-3-pyridinyl)methyl]piperidine-3-carboxylate
CID 78920357
methyl 1-(2,3-dihydro-1H-inden-5-ylmethyl)piperidine-3-carboxylate
CID 78966837

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidine-3-carboxylate (CID 112631199) is methyl 1-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidine-3-carboxylate is COC(=O)C1CCN(Cc2ccc(CO)cc2)C1.
What is the InChIKey of methyl 1-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidine-3-carboxylate?
The InChIKey is WCUAFEVCRYBNIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-18-14(17)13-6-7-15(9-13)8-11-2-4-12(10-16)5-3-11/h2-5,13,16H,6-10H2,1H3.
What are the key properties of methyl 1-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidine-3-carboxylate?
methyl 1-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidine-3-carboxylate has a molecular weight of 249.31 g/mol, XLogP of 1.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 112631199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).