(3S,4S)-4-methyl-1-[3-(2-methylpropoxy)benzoyl]pyrrolidine-3-carboxylic acid

C17H23NO4 — CID 120952417

IUPAC(3S,4S)-4-methyl-1-[3-(2-methylpropoxy)benzoyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)COc1cccc(C(=O)N2C[C@@H](C)[C@H](C(=O)O)C2)c1
InChIInChI=1S/C17H23NO4/c1-11(2)10-22-14-6-4-5-13(7-14)16(19)18-8-12(3)15(9-18)17(20)21/h4-7,11-12,15H,8-10H2,1-3H3,(H,20,21)/t12-,15-/m1/s1
InChIKeyBIRNKCRRLOVQLC-IUODEOHRSA-N
MW305.37 g/mol
LogP2.51
Rot. Bonds5

About (3S,4S)-4-methyl-1-[3-(2-methylpropoxy)benzoyl]pyrrolidine-3-carboxylic acid

(3S,4S)-4-methyl-1-[3-(2-methylpropoxy)benzoyl]pyrrolidine-3-carboxylic acid (PubChem CID 120952417) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is (3S,4S)-4-methyl-1-[3-(2-methylpropoxy)benzoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-4-methyl-1-[3-(2-methylpropoxy)benzoyl]pyrrolidine-3-carboxylic acid
PubChem CID120952417
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Name(3S,4S)-4-methyl-1-[3-(2-methylpropoxy)benzoyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)COc1cccc(C(=O)N2C[C@@H](C)[C@H](C(=O)O)C2)c1
InChIInChI=1S/C17H23NO4/c1-11(2)10-22-14-6-4-5-13(7-14)16(19)18-8-12(3)15(9-18)17(20)21/h4-7,11-12,15H,8-10H2,1-3H3,(H,20,21)/t12-,15-/m1/s1
InChIKeyBIRNKCRRLOVQLC-IUODEOHRSA-N
XLogP2.51
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[3-(2-methylpropoxy)benzoyl]morpholine-2-carboxylic acid
CID 119238893
(3S,4S)-4-methyl-1-[3-(thiophen-2-ylmethoxy)benzoyl]pyrrolidine-3-carboxylic acid
CID 120953537
[(3S)-3-aminopyrrolidin-1-yl]-[3-(2-methylpropoxy)phenyl]methanone
CID 124682177
6-[3-(2-methylpropoxy)benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119174556
[3-(2-methylpropoxy)phenyl]-piperazin-1-ylmethanone;hydrochloride
CID 119401618
[4-(1-aminoethyl)piperidin-1-yl]-[3-(2-methylpropoxy)phenyl]methanone
CID 119518490
methyl 1-[3-(2-methylpropoxy)benzoyl]piperidine-4-carboxylate
CID 108731428
[4-(3-methoxyphenyl)piperazin-1-yl]-[3-(2-methylpropoxy)phenyl]methanone
CID 31911957
(3S,4S)-1-(3-methoxybenzoyl)-4-methylpyrrolidine-3-carboxamide
CID 122132864
azepan-1-yl-[1-[3-(2-methylpropoxy)benzoyl]piperidin-4-yl]methanone
CID 134029931
4-methyl-1-[3-(methylsulfanylmethyl)benzoyl]pyrrolidine-3-carboxylic acid
CID 63721525
trans-(1S,2R)-2-[[[3-(2-methylpropoxy)benzoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 108732264

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-methyl-1-[3-(2-methylpropoxy)benzoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-4-methyl-1-[3-(2-methylpropoxy)benzoyl]pyrrolidine-3-carboxylic acid (CID 120952417) is (3S,4S)-4-methyl-1-[3-(2-methylpropoxy)benzoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-4-methyl-1-[3-(2-methylpropoxy)benzoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-4-methyl-1-[3-(2-methylpropoxy)benzoyl]pyrrolidine-3-carboxylic acid is CC(C)COc1cccc(C(=O)N2C[C@@H](C)[C@H](C(=O)O)C2)c1.
What is the InChIKey of (3S,4S)-4-methyl-1-[3-(2-methylpropoxy)benzoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is BIRNKCRRLOVQLC-IUODEOHRSA-N. The full InChI is InChI=1S/C17H23NO4/c1-11(2)10-22-14-6-4-5-13(7-14)16(19)18-8-12(3)15(9-18)17(20)21/h4-7,11-12,15H,8-10H2,1-3H3,(H,20,21)/t12-,15-/m1/s1.
What are the key properties of (3S,4S)-4-methyl-1-[3-(2-methylpropoxy)benzoyl]pyrrolidine-3-carboxylic acid?
(3S,4S)-4-methyl-1-[3-(2-methylpropoxy)benzoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 305.37 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-methyl-1-[3-(2-methylpropoxy)benzoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120952417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).