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

C19H24ClNO7 — CID 67171916

IUPAC(2S,4S)-4-(3-chlorophenoxy)-1-[(1R)-2-methyl-1-propanoyloxypropoxy]carbonylpyrrolidine-2-carboxylic acid
SMILESCCC(=O)O[C@H](OC(=O)N1C[C@@H](Oc2cccc(Cl)c2)C[C@H]1C(=O)O)C(C)C
InChIInChI=1S/C19H24ClNO7/c1-4-16(22)27-18(11(2)3)28-19(25)21-10-14(9-15(21)17(23)24)26-13-7-5-6-12(20)8-13/h5-8,11,14-15,18H,4,9-10H2,1-3H3,(H,23,24)/t14-,15-,18+/m0/s1
InChIKeyFSIMOFKKAKDVDY-RLFYNMQTSA-N
MW413.85 g/mol
LogP3.32
Rot. Bonds7

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

(2S,4S)-4-(3-chlorophenoxy)-1-[(1R)-2-methyl-1-propanoyloxypropoxy]carbonylpyrrolidine-2-carboxylic acid (PubChem CID 67171916) has the molecular formula C19H24ClNO7 and a molecular weight of 413.85 g/mol. Its IUPAC name is (2S,4S)-4-(3-chlorophenoxy)-1-[(1R)-2-methyl-1-propanoyloxypropoxy]carbonylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-(3-chlorophenoxy)-1-[(1R)-2-methyl-1-propanoyloxypropoxy]carbonylpyrrolidine-2-carboxylic acid
PubChem CID67171916
Molecular FormulaC19H24ClNO7
Molecular Weight413.85 g/mol
Exact Mass413.12
IUPAC Name(2S,4S)-4-(3-chlorophenoxy)-1-[(1R)-2-methyl-1-propanoyloxypropoxy]carbonylpyrrolidine-2-carboxylic acid
SMILESCCC(=O)O[C@H](OC(=O)N1C[C@@H](Oc2cccc(Cl)c2)C[C@H]1C(=O)O)C(C)C
InChIInChI=1S/C19H24ClNO7/c1-4-16(22)27-18(11(2)3)28-19(25)21-10-14(9-15(21)17(23)24)26-13-7-5-6-12(20)8-13/h5-8,11,14-15,18H,4,9-10H2,1-3H3,(H,23,24)/t14-,15-,18+/m0/s1
InChIKeyFSIMOFKKAKDVDY-RLFYNMQTSA-N
XLogP3.32
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.85
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-methoxyphenoxy)methyl]-1-[(1S)-2-methyl-1-propanoyloxypropoxy]carbonylpyrrolidine-2-carboxylic acid
CID 67171801
(2S,4S)-4-[3-(diethylamino)phenoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 56831425
tert-butyl (2R,4R)-4-(3-chlorophenoxy)-2-(3-ethoxy-3-oxopropyl)pyrrolidine-1-carboxylate
CID 167228935
(2S,4S)-4-[3-[[4-(dimethylamino)-4-phenylcyclohexyl]methyl]phenoxy]-1-[1-(2-methylpropanoyloxy)ethoxycarbonyl]pyrrolidine-2-carboxylic acid
CID 154928743
3-(3-chlorophenoxy)azetidine-1-carbonyl chloride
CID 15042230
(2S,4S)-4-(3-iodophenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 26192613
(2S,4R)-4-(3-ethoxycarbonylphenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 98007063
(2S,4R)-4-(3-chloroisoquinolin-1-yl)oxy-1-propan-2-yloxycarbonylpyrrolidine-2-carboxylic acid
CID 88907507
4-(3-acetamidophenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 53411413
(2R)-2-[3-(3-chlorophenoxy)azetidin-1-yl]-N-ethylpropanamide
CID 124851882
3-[2-(3-chlorophenoxy)propanoyl]-1,3-thiazolidine-4-carboxylic acid
CID 43359196
tert-butyl (2S,4S)-4-(3-chlorophenoxy)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate
CID 167229176

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-(3-chlorophenoxy)-1-[(1R)-2-methyl-1-propanoyloxypropoxy]carbonylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-4-(3-chlorophenoxy)-1-[(1R)-2-methyl-1-propanoyloxypropoxy]carbonylpyrrolidine-2-carboxylic acid (CID 67171916) is (2S,4S)-4-(3-chlorophenoxy)-1-[(1R)-2-methyl-1-propanoyloxypropoxy]carbonylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-(3-chlorophenoxy)-1-[(1R)-2-methyl-1-propanoyloxypropoxy]carbonylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-4-(3-chlorophenoxy)-1-[(1R)-2-methyl-1-propanoyloxypropoxy]carbonylpyrrolidine-2-carboxylic acid is CCC(=O)O[C@H](OC(=O)N1C[C@@H](Oc2cccc(Cl)c2)C[C@H]1C(=O)O)C(C)C.
What is the InChIKey of (2S,4S)-4-(3-chlorophenoxy)-1-[(1R)-2-methyl-1-propanoyloxypropoxy]carbonylpyrrolidine-2-carboxylic acid?
The InChIKey is FSIMOFKKAKDVDY-RLFYNMQTSA-N. The full InChI is InChI=1S/C19H24ClNO7/c1-4-16(22)27-18(11(2)3)28-19(25)21-10-14(9-15(21)17(23)24)26-13-7-5-6-12(20)8-13/h5-8,11,14-15,18H,4,9-10H2,1-3H3,(H,23,24)/t14-,15-,18+/m0/s1.
What are the key properties of (2S,4S)-4-(3-chlorophenoxy)-1-[(1R)-2-methyl-1-propanoyloxypropoxy]carbonylpyrrolidine-2-carboxylic acid?
(2S,4S)-4-(3-chlorophenoxy)-1-[(1R)-2-methyl-1-propanoyloxypropoxy]carbonylpyrrolidine-2-carboxylic acid has a molecular weight of 413.85 g/mol, XLogP of 3.32, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-(3-chlorophenoxy)-1-[(1R)-2-methyl-1-propanoyloxypropoxy]carbonylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 67171916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).