1-(1-phenylbutan-2-yl)-3-propan-2-ylpyrrolidine-3-carboxylic acid

C18H27NO2 — CID 106984643

IUPAC1-(1-phenylbutan-2-yl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
SMILESCCC(Cc1ccccc1)N1CCC(C(=O)O)(C(C)C)C1
InChIInChI=1S/C18H27NO2/c1-4-16(12-15-8-6-5-7-9-15)19-11-10-18(13-19,14(2)3)17(20)21/h5-9,14,16H,4,10-13H2,1-3H3,(H,20,21)
InChIKeyFQHUIOYBSLNXHQ-UHFFFAOYSA-N
MW289.42 g/mol
LogP3.44
Rot. Bonds6

About 1-(1-phenylbutan-2-yl)-3-propan-2-ylpyrrolidine-3-carboxylic acid

1-(1-phenylbutan-2-yl)-3-propan-2-ylpyrrolidine-3-carboxylic acid (PubChem CID 106984643) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is 1-(1-phenylbutan-2-yl)-3-propan-2-ylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(1-phenylbutan-2-yl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
PubChem CID106984643
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Name1-(1-phenylbutan-2-yl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
SMILESCCC(Cc1ccccc1)N1CCC(C(=O)O)(C(C)C)C1
InChIInChI=1S/C18H27NO2/c1-4-16(12-15-8-6-5-7-9-15)19-11-10-18(13-19,14(2)3)17(20)21/h5-9,14,16H,4,10-13H2,1-3H3,(H,20,21)
InChIKeyFQHUIOYBSLNXHQ-UHFFFAOYSA-N
XLogP3.44
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-methyl-1-(1-phenylbutan-2-yl)piperidine-4-carboxylic acid
CID 79008198
1-[1-(3-fluorophenyl)propyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106984631
1-(1-cyanopropyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106984147
2-ethyl-1-(1-phenylbutan-2-yl)pyrrolidine-2-carboxylic acid
CID 83079586
1-(2-methyl-1-thiophen-2-ylpropyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106984782
1-[1-(5-fluoro-2-pyridinyl)propyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106984629
1-(2-ethylbenzoyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106982531
2-(1-phenylbutan-2-yl)-2,8-diazaspiro[5.5]undecane
CID 102849402
1-[1-(5-bromothiophen-2-yl)ethyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106984851
1-ethyl-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106984242
3-propan-2-yl-1-quinoxalin-2-ylpyrrolidine-3-carboxylic acid
CID 106983124
1-[2-(4-methoxyphenyl)ethyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106984211

Frequently Asked Questions

What is the IUPAC name of 1-(1-phenylbutan-2-yl)-3-propan-2-ylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(1-phenylbutan-2-yl)-3-propan-2-ylpyrrolidine-3-carboxylic acid (CID 106984643) is 1-(1-phenylbutan-2-yl)-3-propan-2-ylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(1-phenylbutan-2-yl)-3-propan-2-ylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(1-phenylbutan-2-yl)-3-propan-2-ylpyrrolidine-3-carboxylic acid is CCC(Cc1ccccc1)N1CCC(C(=O)O)(C(C)C)C1.
What is the InChIKey of 1-(1-phenylbutan-2-yl)-3-propan-2-ylpyrrolidine-3-carboxylic acid?
The InChIKey is FQHUIOYBSLNXHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO2/c1-4-16(12-15-8-6-5-7-9-15)19-11-10-18(13-19,14(2)3)17(20)21/h5-9,14,16H,4,10-13H2,1-3H3,(H,20,21).
What are the key properties of 1-(1-phenylbutan-2-yl)-3-propan-2-ylpyrrolidine-3-carboxylic acid?
1-(1-phenylbutan-2-yl)-3-propan-2-ylpyrrolidine-3-carboxylic acid has a molecular weight of 289.42 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-phenylbutan-2-yl)-3-propan-2-ylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 106984643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).