4-[3-[(5,5-dimethyloxolan-3-yl)amino]-3-oxopropyl]benzoic acid

C16H21NO4 — CID 136552062

IUPAC4-[3-[(5,5-dimethyloxolan-3-yl)amino]-3-oxopropyl]benzoic acid
SMILESCC1(C)CC(NC(=O)CCc2ccc(C(=O)O)cc2)CO1
InChIInChI=1S/C16H21NO4/c1-16(2)9-13(10-21-16)17-14(18)8-5-11-3-6-12(7-4-11)15(19)20/h3-4,6-7,13H,5,8-10H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyFICQYZJVIAGWAC-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.00
Rot. Bonds5

About 4-[3-[(5,5-dimethyloxolan-3-yl)amino]-3-oxopropyl]benzoic acid

4-[3-[(5,5-dimethyloxolan-3-yl)amino]-3-oxopropyl]benzoic acid (PubChem CID 136552062) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 4-[3-[(5,5-dimethyloxolan-3-yl)amino]-3-oxopropyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[(5,5-dimethyloxolan-3-yl)amino]-3-oxopropyl]benzoic acid
PubChem CID136552062
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name4-[3-[(5,5-dimethyloxolan-3-yl)amino]-3-oxopropyl]benzoic acid
SMILESCC1(C)CC(NC(=O)CCc2ccc(C(=O)O)cc2)CO1
InChIInChI=1S/C16H21NO4/c1-16(2)9-13(10-21-16)17-14(18)8-5-11-3-6-12(7-4-11)15(19)20/h3-4,6-7,13H,5,8-10H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyFICQYZJVIAGWAC-UHFFFAOYSA-N
XLogP2.00
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[3-[[(4R)-oxepan-4-yl]amino]-3-oxopropyl]benzoic acid
CID 129402468
4-[3-[(3-methoxy-2,2,3-trimethylcyclobutyl)amino]-3-oxopropyl]benzoic acid
CID 119187197
N-[(3S)-5,5-dimethyloxolan-3-yl]benzamide
CID 11138618
4-[3-[[4-(methylcarbamoyl)cyclohexyl]amino]-3-oxopropyl]benzoic acid
CID 120549642
4-[(5,5-dimethyloxolan-3-yl)carbamoyl]-3-fluorobenzoic acid
CID 136552063
4-[3-oxo-3-(spiro[2.5]octan-2-ylamino)propyl]benzoic acid
CID 120692331
1-benzyl-3-(5,5-dimethyloxolan-3-yl)urea
CID 130792779
4-[3-oxo-3-(1,2,3,4-tetrahydronaphthalen-2-ylamino)propyl]benzoic acid
CID 119179640
4-[3-(1-adamantylamino)-3-oxopropyl]benzoic acid
CID 119181033
4-[3-(ethylamino)-3-oxopropyl]benzoic acid
CID 83796764
4-[3-[(5,5-difluorooxepan-4-yl)amino]-3-oxopropyl]benzoic acid
CID 167903896
4-[3-(4-tert-butylphenyl)propanoylamino]cyclohexane-1-carboxylic acid
CID 119229878

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(5,5-dimethyloxolan-3-yl)amino]-3-oxopropyl]benzoic acid?
The IUPAC name of 4-[3-[(5,5-dimethyloxolan-3-yl)amino]-3-oxopropyl]benzoic acid (CID 136552062) is 4-[3-[(5,5-dimethyloxolan-3-yl)amino]-3-oxopropyl]benzoic acid.
What is the SMILES notation for 4-[3-[(5,5-dimethyloxolan-3-yl)amino]-3-oxopropyl]benzoic acid?
The canonical SMILES for 4-[3-[(5,5-dimethyloxolan-3-yl)amino]-3-oxopropyl]benzoic acid is CC1(C)CC(NC(=O)CCc2ccc(C(=O)O)cc2)CO1.
What is the InChIKey of 4-[3-[(5,5-dimethyloxolan-3-yl)amino]-3-oxopropyl]benzoic acid?
The InChIKey is FICQYZJVIAGWAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-16(2)9-13(10-21-16)17-14(18)8-5-11-3-6-12(7-4-11)15(19)20/h3-4,6-7,13H,5,8-10H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 4-[3-[(5,5-dimethyloxolan-3-yl)amino]-3-oxopropyl]benzoic acid?
4-[3-[(5,5-dimethyloxolan-3-yl)amino]-3-oxopropyl]benzoic acid has a molecular weight of 291.35 g/mol, XLogP of 2.00, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(5,5-dimethyloxolan-3-yl)amino]-3-oxopropyl]benzoic acid is sourced from PubChem (CID 136552062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).