(3R)-2-butyl-3-methyl-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylic acid

C18H25NO3 — CID 68861605

IUPAC(3R)-2-butyl-3-methyl-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylic acid
SMILESCCCCC1N([C@H](C)c2ccccc2)C(=O)C[C@@]1(C)C(=O)O
InChIInChI=1S/C18H25NO3/c1-4-5-11-15-18(3,17(21)22)12-16(20)19(15)13(2)14-9-7-6-8-10-14/h6-10,13,15H,4-5,11-12H2,1-3H3,(H,21,22)/t13-,15?,18-/m1/s1
InChIKeyXBRDKCGHSHGKTE-JGNDPHQUSA-N
MW303.40 g/mol
LogP3.63
Rot. Bonds6

About (3R)-2-butyl-3-methyl-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylic acid

(3R)-2-butyl-3-methyl-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylic acid (PubChem CID 68861605) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is (3R)-2-butyl-3-methyl-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-2-butyl-3-methyl-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylic acid
PubChem CID68861605
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Name(3R)-2-butyl-3-methyl-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylic acid
SMILESCCCCC1N([C@H](C)c2ccccc2)C(=O)C[C@@]1(C)C(=O)O
InChIInChI=1S/C18H25NO3/c1-4-5-11-15-18(3,17(21)22)12-16(20)19(15)13(2)14-9-7-6-8-10-14/h6-10,13,15H,4-5,11-12H2,1-3H3,(H,21,22)/t13-,15?,18-/m1/s1
InChIKeyXBRDKCGHSHGKTE-JGNDPHQUSA-N
XLogP3.63
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R)-2-butyl-3-methyl-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R)-2-butyl-3-methyl-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylic acid (CID 68861605) is (3R)-2-butyl-3-methyl-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R)-2-butyl-3-methyl-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R)-2-butyl-3-methyl-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylic acid is CCCCC1N([C@H](C)c2ccccc2)C(=O)C[C@@]1(C)C(=O)O.
What is the InChIKey of (3R)-2-butyl-3-methyl-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylic acid?
The InChIKey is XBRDKCGHSHGKTE-JGNDPHQUSA-N. The full InChI is InChI=1S/C18H25NO3/c1-4-5-11-15-18(3,17(21)22)12-16(20)19(15)13(2)14-9-7-6-8-10-14/h6-10,13,15H,4-5,11-12H2,1-3H3,(H,21,22)/t13-,15?,18-/m1/s1.
What are the key properties of (3R)-2-butyl-3-methyl-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylic acid?
(3R)-2-butyl-3-methyl-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 303.40 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-butyl-3-methyl-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 68861605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).