1-[4-(4-chlorophenyl)oxane-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid

C18H22ClNO4 — CID 119257574

IUPAC1-[4-(4-chlorophenyl)oxane-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)C2(c3ccc(Cl)cc3)CCOCC2)C1
InChIInChI=1S/C18H22ClNO4/c1-17(16(22)23)6-9-20(12-17)15(21)18(7-10-24-11-8-18)13-2-4-14(19)5-3-13/h2-5H,6-12H2,1H3,(H,22,23)
InChIKeySJZNYEMZIWKESW-UHFFFAOYSA-N
MW351.83 g/mol
LogP2.71
Rot. Bonds3

About 1-[4-(4-chlorophenyl)oxane-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid

1-[4-(4-chlorophenyl)oxane-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 119257574) has the molecular formula C18H22ClNO4 and a molecular weight of 351.83 g/mol. Its IUPAC name is 1-[4-(4-chlorophenyl)oxane-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[4-(4-chlorophenyl)oxane-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID119257574
Molecular FormulaC18H22ClNO4
Molecular Weight351.83 g/mol
Exact Mass351.12
IUPAC Name1-[4-(4-chlorophenyl)oxane-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)C2(c3ccc(Cl)cc3)CCOCC2)C1
InChIInChI=1S/C18H22ClNO4/c1-17(16(22)23)6-9-20(12-17)15(21)18(7-10-24-11-8-18)13-2-4-14(19)5-3-13/h2-5H,6-12H2,1H3,(H,22,23)
InChIKeySJZNYEMZIWKESW-UHFFFAOYSA-N
XLogP2.71
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.83
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chlorophenyl)oxane-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[4-(4-chlorophenyl)oxane-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid (CID 119257574) is 1-[4-(4-chlorophenyl)oxane-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[4-(4-chlorophenyl)oxane-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[4-(4-chlorophenyl)oxane-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid is CC1(C(=O)O)CCN(C(=O)C2(c3ccc(Cl)cc3)CCOCC2)C1.
What is the InChIKey of 1-[4-(4-chlorophenyl)oxane-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is SJZNYEMZIWKESW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClNO4/c1-17(16(22)23)6-9-20(12-17)15(21)18(7-10-24-11-8-18)13-2-4-14(19)5-3-13/h2-5H,6-12H2,1H3,(H,22,23).
What are the key properties of 1-[4-(4-chlorophenyl)oxane-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid?
1-[4-(4-chlorophenyl)oxane-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 351.83 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chlorophenyl)oxane-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119257574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).