3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxybenzoic acid

C16H21NO5 — CID 22291136

IUPAC3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxybenzoic acid
SMILESCC(C)(C)OC(=O)N1CCC(Oc2cccc(C(=O)O)c2)C1
InChIInChI=1S/C16H21NO5/c1-16(2,3)22-15(20)17-8-7-13(10-17)21-12-6-4-5-11(9-12)14(18)19/h4-6,9,13H,7-8,10H2,1-3H3,(H,18,19)
InChIKeySXRIFGDPTJFUDM-UHFFFAOYSA-N
MW307.35 g/mol
LogP2.77
Rot. Bonds3

About 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxybenzoic acid

3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxybenzoic acid (PubChem CID 22291136) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxybenzoic acid.

Molecular Properties

Compound Name3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxybenzoic acid
PubChem CID22291136
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Name3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxybenzoic acid
SMILESCC(C)(C)OC(=O)N1CCC(Oc2cccc(C(=O)O)c2)C1
InChIInChI=1S/C16H21NO5/c1-16(2,3)22-15(20)17-8-7-13(10-17)21-12-6-4-5-11(9-12)14(18)19/h4-6,9,13H,7-8,10H2,1-3H3,(H,18,19)
InChIKeySXRIFGDPTJFUDM-UHFFFAOYSA-N
XLogP2.77
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-(2-Oxopyrrolidin-1-yl)ethoxy]benzoic acid
CID 6497235
3-[2-(2-Oxo-pyrrolidin-1-yl)-ethoxy]-benzoic acid
CID 6498770
2-[2-(2-Oxo-pyrrolidin-1-yl)-ethoxy]-benzoic acid
CID 6485816
4-((1-(tert-Butoxycarbonyl)piperidin-4-yl)oxy)benzoic acid
CID 2794649
2-(Diethylamino)ethyl 3-methoxybenzoate hydrochloride
CID 2912849
[(3E)-2-hydroxy-3-[[3-(2-pyrrolidin-1-ylethoxy)phenyl]methylidene]cyclohexen-1-yl]-phenylmethanone
CID 127048697
1-(Pyrrolidin-1-YL)propan-2-YL 3-methoxybenzoate hydrochloride
CID 6603399
(2S,4S)-4-(3-carboxyphenoxy)pyrrolidine-2-carboxylic acid;hydrochloride
CID 117798978
3-(2-(1-Pyrrolidinyl)ethoxy)benzaldehyde
CID 10775244
3-[(Dimethylcarbamoyl)methoxy]benzoic acid
CID 16769869
4-(3-Carboxy-phenoxy)-piperidine-1-carboxylic acid tert-butyl ester
CID 22291066
4-({1-[(Tert-butoxy)carbonyl]pyrrolidin-3-yl}oxy)benzoic acid
CID 22709807

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxybenzoic acid?
The IUPAC name of 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxybenzoic acid (CID 22291136) is 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxybenzoic acid.
What is the SMILES notation for 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxybenzoic acid?
The canonical SMILES for 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxybenzoic acid is CC(C)(C)OC(=O)N1CCC(Oc2cccc(C(=O)O)c2)C1.
What is the InChIKey of 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxybenzoic acid?
The InChIKey is SXRIFGDPTJFUDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO5/c1-16(2,3)22-15(20)17-8-7-13(10-17)21-12-6-4-5-11(9-12)14(18)19/h4-6,9,13H,7-8,10H2,1-3H3,(H,18,19).
What are the key properties of 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxybenzoic acid?
3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxybenzoic acid has a molecular weight of 307.35 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxybenzoic acid is sourced from PubChem (CID 22291136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).