4-[3-(4-propan-2-ylphenyl)butanoyl]morpholine-2-carboxylic acid

C18H25NO4 — CID 119239576

IUPAC4-[3-(4-propan-2-ylphenyl)butanoyl]morpholine-2-carboxylic acid
SMILESCC(C)c1ccc(C(C)CC(=O)N2CCOC(C(=O)O)C2)cc1
InChIInChI=1S/C18H25NO4/c1-12(2)14-4-6-15(7-5-14)13(3)10-17(20)19-8-9-23-16(11-19)18(21)22/h4-7,12-13,16H,8-11H2,1-3H3,(H,21,22)
InChIKeyNSFXDERLGFGHML-UHFFFAOYSA-N
MW319.40 g/mol
LogP2.62
Rot. Bonds5

About 4-[3-(4-propan-2-ylphenyl)butanoyl]morpholine-2-carboxylic acid

4-[3-(4-propan-2-ylphenyl)butanoyl]morpholine-2-carboxylic acid (PubChem CID 119239576) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is 4-[3-(4-propan-2-ylphenyl)butanoyl]morpholine-2-carboxylic acid.

Molecular Properties

Compound Name4-[3-(4-propan-2-ylphenyl)butanoyl]morpholine-2-carboxylic acid
PubChem CID119239576
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Name4-[3-(4-propan-2-ylphenyl)butanoyl]morpholine-2-carboxylic acid
SMILESCC(C)c1ccc(C(C)CC(=O)N2CCOC(C(=O)O)C2)cc1
InChIInChI=1S/C18H25NO4/c1-12(2)14-4-6-15(7-5-14)13(3)10-17(20)19-8-9-23-16(11-19)18(21)22/h4-7,12-13,16H,8-11H2,1-3H3,(H,21,22)
InChIKeyNSFXDERLGFGHML-UHFFFAOYSA-N
XLogP2.62
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[3-(4-aminophenyl)butanoyl]morpholine-2-carboxylic acid
CID 104502499
(2R)-4-[(3R)-3-phenylbutanoyl]morpholine-2-carboxylic acid
CID 124692903
4-[3-[4-(trifluoromethyl)phenyl]butanoyl]morpholine-2-carboxylic acid
CID 119240108
4-[3-[3-(trifluoromethyl)phenyl]butanoyl]morpholine-2-carboxylic acid
CID 119239777
1-[3-(4-propan-2-ylphenyl)butanoyl]piperidine-3-carboxylic acid
CID 119167632
(2S)-4-[(3S)-3-(2-methoxyphenyl)butanoyl]morpholine-2-carboxylic acid
CID 125151293
(2S)-4-[(3S)-3-[2-(trifluoromethyl)phenyl]butanoyl]morpholine-2-carboxylic acid
CID 124688478
4-(4,4,4-trifluoro-3-phenylbutanoyl)morpholine-2-carboxylic acid
CID 119238821
4-(3-acetamido-3-phenylpropanoyl)morpholine-2-carboxylic acid
CID 119239507
1-[3-(4-aminophenyl)butanoyl]pyrrolidine-3-carboxylic acid
CID 104502591
1-[2-(4-chlorophenyl)morpholin-4-yl]-3-phenylbutan-1-one
CID 110609478
1-(3-aminopiperidin-1-yl)-3-(4-propan-2-ylphenyl)butan-1-one
CID 119378198

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-propan-2-ylphenyl)butanoyl]morpholine-2-carboxylic acid?
The IUPAC name of 4-[3-(4-propan-2-ylphenyl)butanoyl]morpholine-2-carboxylic acid (CID 119239576) is 4-[3-(4-propan-2-ylphenyl)butanoyl]morpholine-2-carboxylic acid.
What is the SMILES notation for 4-[3-(4-propan-2-ylphenyl)butanoyl]morpholine-2-carboxylic acid?
The canonical SMILES for 4-[3-(4-propan-2-ylphenyl)butanoyl]morpholine-2-carboxylic acid is CC(C)c1ccc(C(C)CC(=O)N2CCOC(C(=O)O)C2)cc1.
What is the InChIKey of 4-[3-(4-propan-2-ylphenyl)butanoyl]morpholine-2-carboxylic acid?
The InChIKey is NSFXDERLGFGHML-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO4/c1-12(2)14-4-6-15(7-5-14)13(3)10-17(20)19-8-9-23-16(11-19)18(21)22/h4-7,12-13,16H,8-11H2,1-3H3,(H,21,22).
What are the key properties of 4-[3-(4-propan-2-ylphenyl)butanoyl]morpholine-2-carboxylic acid?
4-[3-(4-propan-2-ylphenyl)butanoyl]morpholine-2-carboxylic acid has a molecular weight of 319.40 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-propan-2-ylphenyl)butanoyl]morpholine-2-carboxylic acid is sourced from PubChem (CID 119239576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).