2-methyl-1-(1-phenylbutan-2-yl)pyrrolidine-3-carboxylic acid

C16H23NO2 — CID 79383409

IUPAC2-methyl-1-(1-phenylbutan-2-yl)pyrrolidine-3-carboxylic acid
SMILESCCC(Cc1ccccc1)N1CCC(C(=O)O)C1C
InChIInChI=1S/C16H23NO2/c1-3-14(11-13-7-5-4-6-8-13)17-10-9-15(12(17)2)16(18)19/h4-8,12,14-15H,3,9-11H2,1-2H3,(H,18,19)
InChIKeyFKXBRMRPYZPNII-UHFFFAOYSA-N
MW261.36 g/mol
LogP2.80
Rot. Bonds5

About 2-methyl-1-(1-phenylbutan-2-yl)pyrrolidine-3-carboxylic acid

2-methyl-1-(1-phenylbutan-2-yl)pyrrolidine-3-carboxylic acid (PubChem CID 79383409) has the molecular formula C16H23NO2 and a molecular weight of 261.36 g/mol. Its IUPAC name is 2-methyl-1-(1-phenylbutan-2-yl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name2-methyl-1-(1-phenylbutan-2-yl)pyrrolidine-3-carboxylic acid
PubChem CID79383409
Molecular FormulaC16H23NO2
Molecular Weight261.36 g/mol
Exact Mass261.17
IUPAC Name2-methyl-1-(1-phenylbutan-2-yl)pyrrolidine-3-carboxylic acid
SMILESCCC(Cc1ccccc1)N1CCC(C(=O)O)C1C
InChIInChI=1S/C16H23NO2/c1-3-14(11-13-7-5-4-6-8-13)17-10-9-15(12(17)2)16(18)19/h4-8,12,14-15H,3,9-11H2,1-2H3,(H,18,19)
InChIKeyFKXBRMRPYZPNII-UHFFFAOYSA-N
XLogP2.80
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.36
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(1-phenylbutan-2-yl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 2-methyl-1-(1-phenylbutan-2-yl)pyrrolidine-3-carboxylic acid (CID 79383409) is 2-methyl-1-(1-phenylbutan-2-yl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 2-methyl-1-(1-phenylbutan-2-yl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 2-methyl-1-(1-phenylbutan-2-yl)pyrrolidine-3-carboxylic acid is CCC(Cc1ccccc1)N1CCC(C(=O)O)C1C.
What is the InChIKey of 2-methyl-1-(1-phenylbutan-2-yl)pyrrolidine-3-carboxylic acid?
The InChIKey is FKXBRMRPYZPNII-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-3-14(11-13-7-5-4-6-8-13)17-10-9-15(12(17)2)16(18)19/h4-8,12,14-15H,3,9-11H2,1-2H3,(H,18,19).
What are the key properties of 2-methyl-1-(1-phenylbutan-2-yl)pyrrolidine-3-carboxylic acid?
2-methyl-1-(1-phenylbutan-2-yl)pyrrolidine-3-carboxylic acid has a molecular weight of 261.36 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(1-phenylbutan-2-yl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 79383409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).