(2S,4S)-4-[(3-methoxyphenoxy)methyl]-1-[(1S)-2-methyl-1-propanoyloxypropoxy]carbonylpyrrolidine-2-carboxylic acid

C21H29NO8 — CID 67171801

IUPAC(2S,4S)-4-[(3-methoxyphenoxy)methyl]-1-[(1S)-2-methyl-1-propanoyloxypropoxy]carbonylpyrrolidine-2-carboxylic acid
SMILESCCC(=O)O[C@@H](OC(=O)N1C[C@@H](COc2cccc(OC)c2)C[C@H]1C(=O)O)C(C)C
InChIInChI=1S/C21H29NO8/c1-5-18(23)29-20(13(2)3)30-21(26)22-11-14(9-17(22)19(24)25)12-28-16-8-6-7-15(10-16)27-4/h6-8,10,13-14,17,20H,5,9,11-12H2,1-4H3,(H,24,25)/t14-,17-,20-/m0/s1
InChIKeyULAIAZJMBRFVFZ-VHFSOBRXSA-N
MW423.46 g/mol
LogP2.92
Rot. Bonds9

About (2S,4S)-4-[(3-methoxyphenoxy)methyl]-1-[(1S)-2-methyl-1-propanoyloxypropoxy]carbonylpyrrolidine-2-carboxylic acid

(2S,4S)-4-[(3-methoxyphenoxy)methyl]-1-[(1S)-2-methyl-1-propanoyloxypropoxy]carbonylpyrrolidine-2-carboxylic acid (PubChem CID 67171801) has the molecular formula C21H29NO8 and a molecular weight of 423.46 g/mol. Its IUPAC name is (2S,4S)-4-[(3-methoxyphenoxy)methyl]-1-[(1S)-2-methyl-1-propanoyloxypropoxy]carbonylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-[(3-methoxyphenoxy)methyl]-1-[(1S)-2-methyl-1-propanoyloxypropoxy]carbonylpyrrolidine-2-carboxylic acid
PubChem CID67171801
Molecular FormulaC21H29NO8
Molecular Weight423.46 g/mol
Exact Mass423.19
IUPAC Name(2S,4S)-4-[(3-methoxyphenoxy)methyl]-1-[(1S)-2-methyl-1-propanoyloxypropoxy]carbonylpyrrolidine-2-carboxylic acid
SMILESCCC(=O)O[C@@H](OC(=O)N1C[C@@H](COc2cccc(OC)c2)C[C@H]1C(=O)O)C(C)C
InChIInChI=1S/C21H29NO8/c1-5-18(23)29-20(13(2)3)30-21(26)22-11-14(9-17(22)19(24)25)12-28-16-8-6-7-15(10-16)27-4/h6-8,10,13-14,17,20H,5,9,11-12H2,1-4H3,(H,24,25)/t14-,17-,20-/m0/s1
InChIKeyULAIAZJMBRFVFZ-VHFSOBRXSA-N
XLogP2.92
TPSA111.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.46
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2S,4S)-4-(3-chlorophenoxy)-1-[(1R)-2-methyl-1-propanoyloxypropoxy]carbonylpyrrolidine-2-carboxylic acid
CID 67171916
3-[(3-methoxyphenoxy)methyl]cyclobutane-1-carboxylic acid
CID 142960750
(2S,4S)-4-[(2,3-difluorophenyl)methyl]-1-[(1R)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylpyrrolidine-2-carboxylic acid
CID 67172084
(2S,4S)-1-[(1S)-1-acetyloxy-2-methylpropoxy]carbonyl-4-[(2,3-difluorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 67172685
(2S,4S)-1-[(1R)-1-acetyloxy-2-methylpropoxy]carbonyl-4-[(2,5-difluorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 67173225
2-[(3-methoxyphenoxy)methyl]cyclopropane-1-carboxylic acid
CID 112547416
(2R)-1-[2-(3-methoxyphenoxy)acetyl]pyrrolidine-2-carboxylic acid
CID 39165023
(2S,4S)-4-amino-1-[2-(3-methoxyphenyl)sulfanylacetyl]pyrrolidine-2-carboxylic acid
CID 70754592
4-ethyl-1-[(3-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 114431427
(2S,4S)-4-(methoxymethyl)-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylic acid
CID 163225769
cis-(1R,3S)-3-[[2-(3-methoxyphenoxy)acetyl]amino]cyclopentane-1-carboxylic acid
CID 120678646
1-[3-(3-methoxyphenoxy)propyl]piperidine-2-carboxylic acid
CID 82224106

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-[(3-methoxyphenoxy)methyl]-1-[(1S)-2-methyl-1-propanoyloxypropoxy]carbonylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-4-[(3-methoxyphenoxy)methyl]-1-[(1S)-2-methyl-1-propanoyloxypropoxy]carbonylpyrrolidine-2-carboxylic acid (CID 67171801) is (2S,4S)-4-[(3-methoxyphenoxy)methyl]-1-[(1S)-2-methyl-1-propanoyloxypropoxy]carbonylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-[(3-methoxyphenoxy)methyl]-1-[(1S)-2-methyl-1-propanoyloxypropoxy]carbonylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-4-[(3-methoxyphenoxy)methyl]-1-[(1S)-2-methyl-1-propanoyloxypropoxy]carbonylpyrrolidine-2-carboxylic acid is CCC(=O)O[C@@H](OC(=O)N1C[C@@H](COc2cccc(OC)c2)C[C@H]1C(=O)O)C(C)C.
What is the InChIKey of (2S,4S)-4-[(3-methoxyphenoxy)methyl]-1-[(1S)-2-methyl-1-propanoyloxypropoxy]carbonylpyrrolidine-2-carboxylic acid?
The InChIKey is ULAIAZJMBRFVFZ-VHFSOBRXSA-N. The full InChI is InChI=1S/C21H29NO8/c1-5-18(23)29-20(13(2)3)30-21(26)22-11-14(9-17(22)19(24)25)12-28-16-8-6-7-15(10-16)27-4/h6-8,10,13-14,17,20H,5,9,11-12H2,1-4H3,(H,24,25)/t14-,17-,20-/m0/s1.
What are the key properties of (2S,4S)-4-[(3-methoxyphenoxy)methyl]-1-[(1S)-2-methyl-1-propanoyloxypropoxy]carbonylpyrrolidine-2-carboxylic acid?
(2S,4S)-4-[(3-methoxyphenoxy)methyl]-1-[(1S)-2-methyl-1-propanoyloxypropoxy]carbonylpyrrolidine-2-carboxylic acid has a molecular weight of 423.46 g/mol, XLogP of 2.92, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-[(3-methoxyphenoxy)methyl]-1-[(1S)-2-methyl-1-propanoyloxypropoxy]carbonylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 67171801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).