(3S,4S)-4-methyl-1-[3-(4-propan-2-ylphenoxy)propanoyl]pyrrolidine-3-carboxylic acid

C18H25NO4 — CID 122112452

IUPAC(3S,4S)-4-methyl-1-[3-(4-propan-2-ylphenoxy)propanoyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)c1ccc(OCCC(=O)N2C[C@@H](C)[C@H](C(=O)O)C2)cc1
InChIInChI=1S/C18H25NO4/c1-12(2)14-4-6-15(7-5-14)23-9-8-17(20)19-10-13(3)16(11-19)18(21)22/h4-7,12-13,16H,8-11H2,1-3H3,(H,21,22)/t13-,16-/m1/s1
InChIKeyIIARGVCIUXUFSZ-CZUORRHYSA-N
MW319.40 g/mol
LogP2.76
Rot. Bonds6

About (3S,4S)-4-methyl-1-[3-(4-propan-2-ylphenoxy)propanoyl]pyrrolidine-3-carboxylic acid

(3S,4S)-4-methyl-1-[3-(4-propan-2-ylphenoxy)propanoyl]pyrrolidine-3-carboxylic acid (PubChem CID 122112452) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is (3S,4S)-4-methyl-1-[3-(4-propan-2-ylphenoxy)propanoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-4-methyl-1-[3-(4-propan-2-ylphenoxy)propanoyl]pyrrolidine-3-carboxylic acid
PubChem CID122112452
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Name(3S,4S)-4-methyl-1-[3-(4-propan-2-ylphenoxy)propanoyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)c1ccc(OCCC(=O)N2C[C@@H](C)[C@H](C(=O)O)C2)cc1
InChIInChI=1S/C18H25NO4/c1-12(2)14-4-6-15(7-5-14)23-9-8-17(20)19-10-13(3)16(11-19)18(21)22/h4-7,12-13,16H,8-11H2,1-3H3,(H,21,22)/t13-,16-/m1/s1
InChIKeyIIARGVCIUXUFSZ-CZUORRHYSA-N
XLogP2.76
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-methyl-1-(3-phenoxypropanoyl)pyrrolidine-3-carboxylic acid
CID 63721709
4-methyl-1-[3-(3-methylphenoxy)propanoyl]pyrrolidine-3-carboxylic acid
CID 63720461
(3S,4S)-4-methyl-1-(3-propan-2-yloxypropanoyl)pyrrolidine-3-carboxylic acid
CID 120953277
3-phenoxy-1-[4-(4-propan-2-ylphenyl)piperazin-1-yl]propan-1-one
CID 113076206
(3S,4S)-1-[3-(4-methoxyphenyl)sulfanylpropanoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 120953045
3-(4-propan-2-ylphenoxy)propanoic acid
CID 16777434
3-(4-aminophenoxy)-1-(2,6-dimethylmorpholin-4-yl)propan-1-one
CID 61092207
1-(2,6-dimethylmorpholin-4-yl)-2-(4-propan-2-ylphenoxy)ethanone
CID 25236981
3-phenoxy-1-[4-(4-propan-2-ylbenzoyl)piperazin-1-yl]propan-1-one
CID 108569450
1-[3-(methylaminomethyl)piperidin-1-yl]-3-(4-propan-2-ylphenoxy)propan-1-one
CID 119395608
1-(3,5-dimethylpiperidin-1-yl)-2-(4-propan-2-ylphenoxy)ethanone
CID 112778015
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(4-propan-2-ylphenoxy)propan-1-one
CID 51095375

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-methyl-1-[3-(4-propan-2-ylphenoxy)propanoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-4-methyl-1-[3-(4-propan-2-ylphenoxy)propanoyl]pyrrolidine-3-carboxylic acid (CID 122112452) is (3S,4S)-4-methyl-1-[3-(4-propan-2-ylphenoxy)propanoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-4-methyl-1-[3-(4-propan-2-ylphenoxy)propanoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-4-methyl-1-[3-(4-propan-2-ylphenoxy)propanoyl]pyrrolidine-3-carboxylic acid is CC(C)c1ccc(OCCC(=O)N2C[C@@H](C)[C@H](C(=O)O)C2)cc1.
What is the InChIKey of (3S,4S)-4-methyl-1-[3-(4-propan-2-ylphenoxy)propanoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is IIARGVCIUXUFSZ-CZUORRHYSA-N. The full InChI is InChI=1S/C18H25NO4/c1-12(2)14-4-6-15(7-5-14)23-9-8-17(20)19-10-13(3)16(11-19)18(21)22/h4-7,12-13,16H,8-11H2,1-3H3,(H,21,22)/t13-,16-/m1/s1.
What are the key properties of (3S,4S)-4-methyl-1-[3-(4-propan-2-ylphenoxy)propanoyl]pyrrolidine-3-carboxylic acid?
(3S,4S)-4-methyl-1-[3-(4-propan-2-ylphenoxy)propanoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 319.40 g/mol, XLogP of 2.76, 6 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-(4-propan-2-ylphenoxy)propanoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122112452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).