1-methoxycarbonyl-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid;5-oxabicyclo[2.1.1]hexane

C19H25NO6 — CID 22915259

IUPAC1-methoxycarbonyl-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid;5-oxabicyclo[2.1.1]hexane
SMILESC1CC2CC1O2.COC(=O)N1CC(C(=O)O)C(c2ccccc2OC)C1
InChIInChI=1S/C14H17NO5.C5H8O/c1-19-12-6-4-3-5-9(12)10-7-15(14(18)20-2)8-11(10)13(16)17;1-2-5-3-4(1)6-5/h3-6,10-11H,7-8H2,1-2H3,(H,16,17);4-5H,1-3H2
InChIKeyYDQAVRDBQWLZJP-UHFFFAOYSA-N
MW363.41 g/mol
LogP2.50
Rot. Bonds3

About 1-methoxycarbonyl-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid;5-oxabicyclo[2.1.1]hexane

1-methoxycarbonyl-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid;5-oxabicyclo[2.1.1]hexane (PubChem CID 22915259) has the molecular formula C19H25NO6 and a molecular weight of 363.41 g/mol. Its IUPAC name is 1-methoxycarbonyl-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid;5-oxabicyclo[2.1.1]hexane.

Molecular Properties

Compound Name1-methoxycarbonyl-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid;5-oxabicyclo[2.1.1]hexane
PubChem CID22915259
Molecular FormulaC19H25NO6
Molecular Weight363.41 g/mol
Exact Mass363.17
IUPAC Name1-methoxycarbonyl-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid;5-oxabicyclo[2.1.1]hexane
SMILESC1CC2CC1O2.COC(=O)N1CC(C(=O)O)C(c2ccccc2OC)C1
InChIInChI=1S/C14H17NO5.C5H8O/c1-19-12-6-4-3-5-9(12)10-7-15(14(18)20-2)8-11(10)13(16)17;1-2-5-3-4(1)6-5/h3-6,10-11H,7-8H2,1-2H3,(H,16,17);4-5H,1-3H2
InChIKeyYDQAVRDBQWLZJP-UHFFFAOYSA-N
XLogP2.50
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,4R)-4-(2-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 51441183
(3S,4R)-1-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]acetyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 70769598
(3S,4R)-1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 70721627
(3S,4R)-4-(2-methoxyphenyl)-1-(3-morpholin-4-ylpropanoyl)pyrrolidine-3-carboxylic acid
CID 70738059
(3R,4S)-1-(cyclopropanecarbonyl)-N-cyclopropyl-4-(2-methoxyphenyl)pyrrolidine-3-carboxamide
CID 93151849
(3S,4R)-4-(2-methoxyphenyl)-1-(6-methylpyridine-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 70727288
(3S,4R)-4-(2-methoxyphenyl)-1-(5-propan-2-yl-1H-pyrazole-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 70736197
(3S,4R)-1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 70747262
1-benzyl-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 53422379
(3S,4R)-1-(2-methoxyethyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 70736731
(3S,4R)-4-(2-methoxyphenyl)-1-(quinoline-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 70781374
(3R,4S)-4-(2-ethoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 129493649

Frequently Asked Questions

What is the IUPAC name of 1-methoxycarbonyl-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid;5-oxabicyclo[2.1.1]hexane?
The IUPAC name of 1-methoxycarbonyl-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid;5-oxabicyclo[2.1.1]hexane (CID 22915259) is 1-methoxycarbonyl-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid;5-oxabicyclo[2.1.1]hexane.
What is the SMILES notation for 1-methoxycarbonyl-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid;5-oxabicyclo[2.1.1]hexane?
The canonical SMILES for 1-methoxycarbonyl-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid;5-oxabicyclo[2.1.1]hexane is C1CC2CC1O2.COC(=O)N1CC(C(=O)O)C(c2ccccc2OC)C1.
What is the InChIKey of 1-methoxycarbonyl-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid;5-oxabicyclo[2.1.1]hexane?
The InChIKey is YDQAVRDBQWLZJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5.C5H8O/c1-19-12-6-4-3-5-9(12)10-7-15(14(18)20-2)8-11(10)13(16)17;1-2-5-3-4(1)6-5/h3-6,10-11H,7-8H2,1-2H3,(H,16,17);4-5H,1-3H2.
What are the key properties of 1-methoxycarbonyl-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid;5-oxabicyclo[2.1.1]hexane?
1-methoxycarbonyl-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid;5-oxabicyclo[2.1.1]hexane has a molecular weight of 363.41 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxycarbonyl-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid;5-oxabicyclo[2.1.1]hexane is sourced from PubChem (CID 22915259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).