(2S,4S)-4-(4-chloro-3,5-dimethylphenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

C18H24ClNO5 — CID 26192643

IUPAC(2S,4S)-4-(4-chloro-3,5-dimethylphenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCc1cc(O[C@H]2C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C2)cc(C)c1Cl
InChIInChI=1S/C18H24ClNO5/c1-10-6-12(7-11(2)15(10)19)24-13-8-14(16(21)22)20(9-13)17(23)25-18(3,4)5/h6-7,13-14H,8-9H2,1-5H3,(H,21,22)/t13-,14-/m0/s1
InChIKeyPXTHGWWIUALZDX-KBPBESRZSA-N
MW369.85 g/mol
LogP3.80
Rot. Bonds3

About (2S,4S)-4-(4-chloro-3,5-dimethylphenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

(2S,4S)-4-(4-chloro-3,5-dimethylphenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 26192643) has the molecular formula C18H24ClNO5 and a molecular weight of 369.85 g/mol. Its IUPAC name is (2S,4S)-4-(4-chloro-3,5-dimethylphenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-(4-chloro-3,5-dimethylphenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
PubChem CID26192643
Molecular FormulaC18H24ClNO5
Molecular Weight369.85 g/mol
Exact Mass369.13
IUPAC Name(2S,4S)-4-(4-chloro-3,5-dimethylphenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCc1cc(O[C@H]2C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C2)cc(C)c1Cl
InChIInChI=1S/C18H24ClNO5/c1-10-6-12(7-11(2)15(10)19)24-13-8-14(16(21)22)20(9-13)17(23)25-18(3,4)5/h6-7,13-14H,8-9H2,1-5H3,(H,21,22)/t13-,14-/m0/s1
InChIKeyPXTHGWWIUALZDX-KBPBESRZSA-N
XLogP3.80
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.85
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,4S)-4-(4-chloro-2-methylphenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 56831356
(2R,4R)-4-(4-fluorophenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 98006168
(2S,4R)-4-(4-tert-butyl-2-methylphenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 98006868
(4R)-4-[3-carboxy-5-(methylcarbamoyl)phenoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 70944500
(2S,4S)-4-(3-iodophenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 26192613
(2S,4S)-4-(2,4-dichloronaphthalen-1-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 56831323
(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-pyridin-3-yloxypyrrolidine-2-carboxylic acid
CID 24902608
4-(2-chloro-4-fluorophenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 53411340
(2R,4R)-4-(4-chloro-2-ethylphenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 98006922
(2R,4R)-4-(4-ethoxycarbonylphenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 98006996
(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-propylphenoxy)pyrrolidine-2-carboxylic acid
CID 56831487
4-(3-acetamidophenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 53411413

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-(4-chloro-3,5-dimethylphenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-4-(4-chloro-3,5-dimethylphenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (CID 26192643) is (2S,4S)-4-(4-chloro-3,5-dimethylphenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-(4-chloro-3,5-dimethylphenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-4-(4-chloro-3,5-dimethylphenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is Cc1cc(O[C@H]2C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C2)cc(C)c1Cl.
What is the InChIKey of (2S,4S)-4-(4-chloro-3,5-dimethylphenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is PXTHGWWIUALZDX-KBPBESRZSA-N. The full InChI is InChI=1S/C18H24ClNO5/c1-10-6-12(7-11(2)15(10)19)24-13-8-14(16(21)22)20(9-13)17(23)25-18(3,4)5/h6-7,13-14H,8-9H2,1-5H3,(H,21,22)/t13-,14-/m0/s1.
What are the key properties of (2S,4S)-4-(4-chloro-3,5-dimethylphenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
(2S,4S)-4-(4-chloro-3,5-dimethylphenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 369.85 g/mol, XLogP of 3.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-(4-chloro-3,5-dimethylphenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 26192643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).