methyl 4-(4-phenylmethoxybutyl)pyrrolidine-2-carboxylate

C17H25NO3 — CID 142090727

IUPACmethyl 4-(4-phenylmethoxybutyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(CCCCOCc2ccccc2)CN1
InChIInChI=1S/C17H25NO3/c1-20-17(19)16-11-15(12-18-16)9-5-6-10-21-13-14-7-3-2-4-8-14/h2-4,7-8,15-16,18H,5-6,9-13H2,1H3
InChIKeyYAQNMAULZFNTCV-UHFFFAOYSA-N
MW291.39 g/mol
LogP2.52
Rot. Bonds8

About methyl 4-(4-phenylmethoxybutyl)pyrrolidine-2-carboxylate

methyl 4-(4-phenylmethoxybutyl)pyrrolidine-2-carboxylate (PubChem CID 142090727) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is methyl 4-(4-phenylmethoxybutyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-phenylmethoxybutyl)pyrrolidine-2-carboxylate
PubChem CID142090727
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Namemethyl 4-(4-phenylmethoxybutyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(CCCCOCc2ccccc2)CN1
InChIInChI=1S/C17H25NO3/c1-20-17(19)16-11-15(12-18-16)9-5-6-10-21-13-14-7-3-2-4-8-14/h2-4,7-8,15-16,18H,5-6,9-13H2,1H3
InChIKeyYAQNMAULZFNTCV-UHFFFAOYSA-N
XLogP2.52
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S,5R)-5-(phenylmethoxymethyl)piperidine-2-carboxylate
CID 159350997
methyl 5-(phenylmethoxymethyl)piperidine-2-carboxylate;hydrochloride
CID 171364018
benzyl 4-(hydroxymethyl)pyrrolidine-2-carboxylate
CID 123268049
4-hydroxy-N-(4-phenylmethoxybutyl)pyrrolidine-2-carboxamide;hydrochloride
CID 119763509
methyl 8-phenylmethoxyoctanoate
CID 562206
methyl (1S)-3-(3-phenylmethoxypropoxy)cyclopentane-1-carboxylate
CID 59907113
methyl (2S,4S)-4-phenylpyrrolidine-2-carboxylate
CID 92978343
methyl (2S,4R)-4-phenylpyrrolidine-2-carboxylate
CID 14102971
4-hydroxy-N-(2-phenylmethoxyethyl)pyrrolidine-2-carboxamide
CID 119770161
methyl 4-[(3-fluorophenyl)methyl]pyrrolidine-2-carboxylate
CID 117270161
methyl 4-[(3-bromophenyl)methyl]pyrrolidine-2-carboxylate
CID 117270163
methyl (2S)-4-(3-methylbutyl)pyrrolidine-2-carboxylate
CID 143708498

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-phenylmethoxybutyl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl 4-(4-phenylmethoxybutyl)pyrrolidine-2-carboxylate (CID 142090727) is methyl 4-(4-phenylmethoxybutyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 4-(4-phenylmethoxybutyl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 4-(4-phenylmethoxybutyl)pyrrolidine-2-carboxylate is COC(=O)C1CC(CCCCOCc2ccccc2)CN1.
What is the InChIKey of methyl 4-(4-phenylmethoxybutyl)pyrrolidine-2-carboxylate?
The InChIKey is YAQNMAULZFNTCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-20-17(19)16-11-15(12-18-16)9-5-6-10-21-13-14-7-3-2-4-8-14/h2-4,7-8,15-16,18H,5-6,9-13H2,1H3.
What are the key properties of methyl 4-(4-phenylmethoxybutyl)pyrrolidine-2-carboxylate?
methyl 4-(4-phenylmethoxybutyl)pyrrolidine-2-carboxylate has a molecular weight of 291.39 g/mol, XLogP of 2.52, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-phenylmethoxybutyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 142090727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).