1-[(4-carbamoylphenyl)methyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid

C16H22N2O3 — CID 106984298

IUPAC1-[(4-carbamoylphenyl)methyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid
SMILESCC(C)C1(C(=O)O)CCN(Cc2ccc(C(N)=O)cc2)C1
InChIInChI=1S/C16H22N2O3/c1-11(2)16(15(20)21)7-8-18(10-16)9-12-3-5-13(6-4-12)14(17)19/h3-6,11H,7-10H2,1-2H3,(H2,17,19)(H,20,21)
InChIKeyDXIINTMLQBRRDY-UHFFFAOYSA-N
MW290.36 g/mol
LogP1.72
Rot. Bonds5

About 1-[(4-carbamoylphenyl)methyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid

1-[(4-carbamoylphenyl)methyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid (PubChem CID 106984298) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 1-[(4-carbamoylphenyl)methyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(4-carbamoylphenyl)methyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid
PubChem CID106984298
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name1-[(4-carbamoylphenyl)methyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid
SMILESCC(C)C1(C(=O)O)CCN(Cc2ccc(C(N)=O)cc2)C1
InChIInChI=1S/C16H22N2O3/c1-11(2)16(15(20)21)7-8-18(10-16)9-12-3-5-13(6-4-12)14(17)19/h3-6,11H,7-10H2,1-2H3,(H2,17,19)(H,20,21)
InChIKeyDXIINTMLQBRRDY-UHFFFAOYSA-N
XLogP1.72
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-carbamoylphenyl)methyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(4-carbamoylphenyl)methyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid (CID 106984298) is 1-[(4-carbamoylphenyl)methyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(4-carbamoylphenyl)methyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(4-carbamoylphenyl)methyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid is CC(C)C1(C(=O)O)CCN(Cc2ccc(C(N)=O)cc2)C1.
What is the InChIKey of 1-[(4-carbamoylphenyl)methyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid?
The InChIKey is DXIINTMLQBRRDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-11(2)16(15(20)21)7-8-18(10-16)9-12-3-5-13(6-4-12)14(17)19/h3-6,11H,7-10H2,1-2H3,(H2,17,19)(H,20,21).
What are the key properties of 1-[(4-carbamoylphenyl)methyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid?
1-[(4-carbamoylphenyl)methyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid has a molecular weight of 290.36 g/mol, XLogP of 1.72, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-carbamoylphenyl)methyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 106984298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).