[2-methoxy-4-[(2-oxooxolan-3-yl)methyl]phenyl] pyrrolidine-1-carboxylate

C17H21NO5 — CID 123511137

IUPAC[2-methoxy-4-[(2-oxooxolan-3-yl)methyl]phenyl] pyrrolidine-1-carboxylate
SMILESCOc1cc(CC2CCOC2=O)ccc1OC(=O)N1CCCC1
InChIInChI=1S/C17H21NO5/c1-21-15-11-12(10-13-6-9-22-16(13)19)4-5-14(15)23-17(20)18-7-2-3-8-18/h4-5,11,13H,2-3,6-10H2,1H3
InChIKeyXWIQXJQXKKNMPV-UHFFFAOYSA-N
MW319.36 g/mol
LogP2.40
Rot. Bonds4

About [2-methoxy-4-[(2-oxooxolan-3-yl)methyl]phenyl] pyrrolidine-1-carboxylate

[2-methoxy-4-[(2-oxooxolan-3-yl)methyl]phenyl] pyrrolidine-1-carboxylate (PubChem CID 123511137) has the molecular formula C17H21NO5 and a molecular weight of 319.36 g/mol. Its IUPAC name is [2-methoxy-4-[(2-oxooxolan-3-yl)methyl]phenyl] pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name[2-methoxy-4-[(2-oxooxolan-3-yl)methyl]phenyl] pyrrolidine-1-carboxylate
PubChem CID123511137
Molecular FormulaC17H21NO5
Molecular Weight319.36 g/mol
Exact Mass319.14
IUPAC Name[2-methoxy-4-[(2-oxooxolan-3-yl)methyl]phenyl] pyrrolidine-1-carboxylate
SMILESCOc1cc(CC2CCOC2=O)ccc1OC(=O)N1CCCC1
InChIInChI=1S/C17H21NO5/c1-21-15-11-12(10-13-6-9-22-16(13)19)4-5-14(15)23-17(20)18-7-2-3-8-18/h4-5,11,13H,2-3,6-10H2,1H3
InChIKeyXWIQXJQXKKNMPV-UHFFFAOYSA-N
XLogP2.40
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-methoxy-4-[(2-oxooxolan-3-yl)methyl]phenyl] piperidine-1-carboxylate
CID 144528687
[2-methoxy-4-[[(3R)-2-oxooxolan-3-yl]methyl]phenyl] N-[2-(dimethylamino)ethyl]-N-methylcarbamate
CID 144528685
[4-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl]-2-methoxyphenyl] (3R)-3-aminopyrrolidine-1-carboxylate
CID 71512726
[4-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl]-2-methoxyphenyl] 3,3-dimethylbutanoate
CID 71714075
[4-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 71714216
[4-[[4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl]-2-methoxyphenyl] 4-(4-methylpiperazin-1-yl)benzoate
CID 15981066
[4-[7-(3,4-dimethoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] piperidine-1-carboxylate
CID 78089913
3-[(2-methoxyphenyl)methyl]oxolan-2-one
CID 12025278
[4-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl]-2-methoxyphenyl] N-[2-(dimethylamino)ethyl]-N-methylcarbamate
CID 71512507
(3S,4R)-3-[(3,4-dimethoxyphenyl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one
CID 10993417
[4-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]methyl]-2-methoxyphenyl] butanoate
CID 71712571
(2-methoxy-4-methylphenyl) 3-aminopiperidine-1-carboxylate
CID 116819379

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(2-oxooxolan-3-yl)methyl]phenyl] pyrrolidine-1-carboxylate?
The IUPAC name of [2-methoxy-4-[(2-oxooxolan-3-yl)methyl]phenyl] pyrrolidine-1-carboxylate (CID 123511137) is [2-methoxy-4-[(2-oxooxolan-3-yl)methyl]phenyl] pyrrolidine-1-carboxylate.
What is the SMILES notation for [2-methoxy-4-[(2-oxooxolan-3-yl)methyl]phenyl] pyrrolidine-1-carboxylate?
The canonical SMILES for [2-methoxy-4-[(2-oxooxolan-3-yl)methyl]phenyl] pyrrolidine-1-carboxylate is COc1cc(CC2CCOC2=O)ccc1OC(=O)N1CCCC1.
What is the InChIKey of [2-methoxy-4-[(2-oxooxolan-3-yl)methyl]phenyl] pyrrolidine-1-carboxylate?
The InChIKey is XWIQXJQXKKNMPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO5/c1-21-15-11-12(10-13-6-9-22-16(13)19)4-5-14(15)23-17(20)18-7-2-3-8-18/h4-5,11,13H,2-3,6-10H2,1H3.
What are the key properties of [2-methoxy-4-[(2-oxooxolan-3-yl)methyl]phenyl] pyrrolidine-1-carboxylate?
[2-methoxy-4-[(2-oxooxolan-3-yl)methyl]phenyl] pyrrolidine-1-carboxylate has a molecular weight of 319.36 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[(2-oxooxolan-3-yl)methyl]phenyl] pyrrolidine-1-carboxylate is sourced from PubChem (CID 123511137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).