methyl 4-[4-(pyrrolidine-2-carbonylamino)phenoxy]butanoate

C16H22N2O4 — CID 119323990

IUPACmethyl 4-[4-(pyrrolidine-2-carbonylamino)phenoxy]butanoate
SMILESCOC(=O)CCCOc1ccc(NC(=O)C2CCCN2)cc1
InChIInChI=1S/C16H22N2O4/c1-21-15(19)5-3-11-22-13-8-6-12(7-9-13)18-16(20)14-4-2-10-17-14/h6-9,14,17H,2-5,10-11H2,1H3,(H,18,20)
InChIKeyNFDPMCWWVVKOPU-UHFFFAOYSA-N
MW306.36 g/mol
LogP1.71
Rot. Bonds7

About methyl 4-[4-(pyrrolidine-2-carbonylamino)phenoxy]butanoate

methyl 4-[4-(pyrrolidine-2-carbonylamino)phenoxy]butanoate (PubChem CID 119323990) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is methyl 4-[4-(pyrrolidine-2-carbonylamino)phenoxy]butanoate.

Molecular Properties

Compound Namemethyl 4-[4-(pyrrolidine-2-carbonylamino)phenoxy]butanoate
PubChem CID119323990
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Namemethyl 4-[4-(pyrrolidine-2-carbonylamino)phenoxy]butanoate
SMILESCOC(=O)CCCOc1ccc(NC(=O)C2CCCN2)cc1
InChIInChI=1S/C16H22N2O4/c1-21-15(19)5-3-11-22-13-8-6-12(7-9-13)18-16(20)14-4-2-10-17-14/h6-9,14,17H,2-5,10-11H2,1H3,(H,18,20)
InChIKeyNFDPMCWWVVKOPU-UHFFFAOYSA-N
XLogP1.71
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(2-methoxyethoxy)phenyl]piperidine-2-carboxamide
CID 43713427
2-[4-[[(2R)-pyrrolidine-2-carbonyl]amino]phenoxy]acetic acid
CID 104901157
(2R)-N-[4-[2-(dimethylamino)ethoxy]phenyl]piperidine-2-carboxamide
CID 103813549
methyl N-[4-(pyrrolidine-2-carbonylamino)phenyl]carbamate
CID 43712644
N-(4-methoxyphenyl)piperidine-2-carboxamide;hydrochloride
CID 56832268
2-[4-[[(2R)-piperidine-2-carbonyl]amino]phenoxy]acetic acid
CID 104913965
(2S)-N-(4-acetamidophenyl)pyrrolidine-2-carboxamide
CID 22691413
methyl 4-[4-[(3-aminocyclohexanecarbonyl)amino]phenoxy]butanoate
CID 119784190
N-(4-propan-2-yloxyphenyl)pyrrolidine-2-carboxamide;hydrochloride
CID 119280457
N-[4-(2-amino-2-oxoethoxy)phenyl]azepane-2-carboxamide
CID 64564189
N-[4-(cyanomethoxy)phenyl]azepane-2-carboxamide
CID 64564416
(2R)-N-[4-(2,2,2-trifluoroethoxy)phenyl]piperidine-2-carboxamide;hydrochloride
CID 119698605

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(pyrrolidine-2-carbonylamino)phenoxy]butanoate?
The IUPAC name of methyl 4-[4-(pyrrolidine-2-carbonylamino)phenoxy]butanoate (CID 119323990) is methyl 4-[4-(pyrrolidine-2-carbonylamino)phenoxy]butanoate.
What is the SMILES notation for methyl 4-[4-(pyrrolidine-2-carbonylamino)phenoxy]butanoate?
The canonical SMILES for methyl 4-[4-(pyrrolidine-2-carbonylamino)phenoxy]butanoate is COC(=O)CCCOc1ccc(NC(=O)C2CCCN2)cc1.
What is the InChIKey of methyl 4-[4-(pyrrolidine-2-carbonylamino)phenoxy]butanoate?
The InChIKey is NFDPMCWWVVKOPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-21-15(19)5-3-11-22-13-8-6-12(7-9-13)18-16(20)14-4-2-10-17-14/h6-9,14,17H,2-5,10-11H2,1H3,(H,18,20).
What are the key properties of methyl 4-[4-(pyrrolidine-2-carbonylamino)phenoxy]butanoate?
methyl 4-[4-(pyrrolidine-2-carbonylamino)phenoxy]butanoate has a molecular weight of 306.36 g/mol, XLogP of 1.71, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(pyrrolidine-2-carbonylamino)phenoxy]butanoate is sourced from PubChem (CID 119323990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).