4-[3-[(3-methoxy-2,2,3-trimethylcyclobutyl)amino]-3-oxopropyl]benzoic acid

C18H25NO4 — CID 119187197

IUPAC4-[3-[(3-methoxy-2,2,3-trimethylcyclobutyl)amino]-3-oxopropyl]benzoic acid
SMILESCOC1(C)CC(NC(=O)CCc2ccc(C(=O)O)cc2)C1(C)C
InChIInChI=1S/C18H25NO4/c1-17(2)14(11-18(17,3)23-4)19-15(20)10-7-12-5-8-13(9-6-12)16(21)22/h5-6,8-9,14H,7,10-11H2,1-4H3,(H,19,20)(H,21,22)
InChIKeyLPYHPKKOAFYUDH-UHFFFAOYSA-N
MW319.40 g/mol
LogP2.64
Rot. Bonds6

About 4-[3-[(3-methoxy-2,2,3-trimethylcyclobutyl)amino]-3-oxopropyl]benzoic acid

4-[3-[(3-methoxy-2,2,3-trimethylcyclobutyl)amino]-3-oxopropyl]benzoic acid (PubChem CID 119187197) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is 4-[3-[(3-methoxy-2,2,3-trimethylcyclobutyl)amino]-3-oxopropyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[(3-methoxy-2,2,3-trimethylcyclobutyl)amino]-3-oxopropyl]benzoic acid
PubChem CID119187197
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Name4-[3-[(3-methoxy-2,2,3-trimethylcyclobutyl)amino]-3-oxopropyl]benzoic acid
SMILESCOC1(C)CC(NC(=O)CCc2ccc(C(=O)O)cc2)C1(C)C
InChIInChI=1S/C18H25NO4/c1-17(2)14(11-18(17,3)23-4)19-15(20)10-7-12-5-8-13(9-6-12)16(21)22/h5-6,8-9,14H,7,10-11H2,1-4H3,(H,19,20)(H,21,22)
InChIKeyLPYHPKKOAFYUDH-UHFFFAOYSA-N
XLogP2.64
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(3-methoxy-2,2,3-trimethylcyclobutyl)amino]-3-oxopropyl]benzoic acid?
The IUPAC name of 4-[3-[(3-methoxy-2,2,3-trimethylcyclobutyl)amino]-3-oxopropyl]benzoic acid (CID 119187197) is 4-[3-[(3-methoxy-2,2,3-trimethylcyclobutyl)amino]-3-oxopropyl]benzoic acid.
What is the SMILES notation for 4-[3-[(3-methoxy-2,2,3-trimethylcyclobutyl)amino]-3-oxopropyl]benzoic acid?
The canonical SMILES for 4-[3-[(3-methoxy-2,2,3-trimethylcyclobutyl)amino]-3-oxopropyl]benzoic acid is COC1(C)CC(NC(=O)CCc2ccc(C(=O)O)cc2)C1(C)C.
What is the InChIKey of 4-[3-[(3-methoxy-2,2,3-trimethylcyclobutyl)amino]-3-oxopropyl]benzoic acid?
The InChIKey is LPYHPKKOAFYUDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO4/c1-17(2)14(11-18(17,3)23-4)19-15(20)10-7-12-5-8-13(9-6-12)16(21)22/h5-6,8-9,14H,7,10-11H2,1-4H3,(H,19,20)(H,21,22).
What are the key properties of 4-[3-[(3-methoxy-2,2,3-trimethylcyclobutyl)amino]-3-oxopropyl]benzoic acid?
4-[3-[(3-methoxy-2,2,3-trimethylcyclobutyl)amino]-3-oxopropyl]benzoic acid has a molecular weight of 319.40 g/mol, XLogP of 2.64, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(3-methoxy-2,2,3-trimethylcyclobutyl)amino]-3-oxopropyl]benzoic acid is sourced from PubChem (CID 119187197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).