3-methyl-1-[3-(3-oxo-1,4-benzoxazin-4-yl)propylcarbamoyl]pyrrolidine-3-carboxylic acid

C18H23N3O5 — CID 122003665

IUPAC3-methyl-1-[3-(3-oxo-1,4-benzoxazin-4-yl)propylcarbamoyl]pyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)NCCCN2C(=O)COc3ccccc32)C1
InChIInChI=1S/C18H23N3O5/c1-18(16(23)24)7-10-20(12-18)17(25)19-8-4-9-21-13-5-2-3-6-14(13)26-11-15(21)22/h2-3,5-6H,4,7-12H2,1H3,(H,19,25)(H,23,24)
InChIKeyFLKPRPVMZJHDLE-UHFFFAOYSA-N
MW361.40 g/mol
LogP1.31
Rot. Bonds5

About 3-methyl-1-[3-(3-oxo-1,4-benzoxazin-4-yl)propylcarbamoyl]pyrrolidine-3-carboxylic acid

3-methyl-1-[3-(3-oxo-1,4-benzoxazin-4-yl)propylcarbamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 122003665) has the molecular formula C18H23N3O5 and a molecular weight of 361.40 g/mol. Its IUPAC name is 3-methyl-1-[3-(3-oxo-1,4-benzoxazin-4-yl)propylcarbamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-[3-(3-oxo-1,4-benzoxazin-4-yl)propylcarbamoyl]pyrrolidine-3-carboxylic acid
PubChem CID122003665
Molecular FormulaC18H23N3O5
Molecular Weight361.40 g/mol
Exact Mass361.16
IUPAC Name3-methyl-1-[3-(3-oxo-1,4-benzoxazin-4-yl)propylcarbamoyl]pyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)NCCCN2C(=O)COc3ccccc32)C1
InChIInChI=1S/C18H23N3O5/c1-18(16(23)24)7-10-20(12-18)17(25)19-8-4-9-21-13-5-2-3-6-14(13)26-11-15(21)22/h2-3,5-6H,4,7-12H2,1H3,(H,19,25)(H,23,24)
InChIKeyFLKPRPVMZJHDLE-UHFFFAOYSA-N
XLogP1.31
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(methylamino)-N-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]acetamide;hydrochloride
CID 119800548
4-[3-oxo-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propylamino]propyl]benzoic acid
CID 119186371
4-(5-hydroxypentyl)-1,4-benzoxazin-3-one
CID 62229355
1-hexyl-2-methyl-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine
CID 111772634
1-(2-methoxyethyl)-2-methyl-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine
CID 111770494
N-(3-methylbutyl)-4-(3-oxo-1,4-benzoxazin-4-yl)butanamide
CID 42787992
4-(3-oxo-1,4-benzoxazin-4-yl)butanoate
CID 7442942
1-(3-methoxypropylcarbamoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63149085
4-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one
CID 120809461
1-ethyl-2-(2-methylpropyl)-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine
CID 111772888
2-methyl-1-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]-3-(pyridin-2-ylmethyl)guanidine
CID 111770762
4-(3-oxo-1,4-benzoxazin-4-yl)-N-propan-2-ylbutanamide
CID 42787969

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[3-(3-oxo-1,4-benzoxazin-4-yl)propylcarbamoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-methyl-1-[3-(3-oxo-1,4-benzoxazin-4-yl)propylcarbamoyl]pyrrolidine-3-carboxylic acid (CID 122003665) is 3-methyl-1-[3-(3-oxo-1,4-benzoxazin-4-yl)propylcarbamoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-methyl-1-[3-(3-oxo-1,4-benzoxazin-4-yl)propylcarbamoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-methyl-1-[3-(3-oxo-1,4-benzoxazin-4-yl)propylcarbamoyl]pyrrolidine-3-carboxylic acid is CC1(C(=O)O)CCN(C(=O)NCCCN2C(=O)COc3ccccc32)C1.
What is the InChIKey of 3-methyl-1-[3-(3-oxo-1,4-benzoxazin-4-yl)propylcarbamoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is FLKPRPVMZJHDLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O5/c1-18(16(23)24)7-10-20(12-18)17(25)19-8-4-9-21-13-5-2-3-6-14(13)26-11-15(21)22/h2-3,5-6H,4,7-12H2,1H3,(H,19,25)(H,23,24).
What are the key properties of 3-methyl-1-[3-(3-oxo-1,4-benzoxazin-4-yl)propylcarbamoyl]pyrrolidine-3-carboxylic acid?
3-methyl-1-[3-(3-oxo-1,4-benzoxazin-4-yl)propylcarbamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 361.40 g/mol, XLogP of 1.31, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[3-(3-oxo-1,4-benzoxazin-4-yl)propylcarbamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122003665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).