(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-propylphenoxy)pyrrolidine-2-carboxylic acid

C19H27NO5 — CID 56831487

IUPAC(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-propylphenoxy)pyrrolidine-2-carboxylic acid
SMILESCCCc1ccc(O[C@H]2C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C2)cc1
InChIInChI=1S/C19H27NO5/c1-5-6-13-7-9-14(10-8-13)24-15-11-16(17(21)22)20(12-15)18(23)25-19(2,3)4/h7-10,15-16H,5-6,11-12H2,1-4H3,(H,21,22)/t15-,16-/m0/s1
InChIKeyLTWQZKKJKJRALC-HOTGVXAUSA-N
MW349.43 g/mol
LogP3.48
Rot. Bonds5

About (2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-propylphenoxy)pyrrolidine-2-carboxylic acid

(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-propylphenoxy)pyrrolidine-2-carboxylic acid (PubChem CID 56831487) has the molecular formula C19H27NO5 and a molecular weight of 349.43 g/mol. Its IUPAC name is (2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-propylphenoxy)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-propylphenoxy)pyrrolidine-2-carboxylic acid
PubChem CID56831487
Molecular FormulaC19H27NO5
Molecular Weight349.43 g/mol
Exact Mass349.19
IUPAC Name(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-propylphenoxy)pyrrolidine-2-carboxylic acid
SMILESCCCc1ccc(O[C@H]2C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C2)cc1
InChIInChI=1S/C19H27NO5/c1-5-6-13-7-9-14(10-8-13)24-15-11-16(17(21)22)20(12-15)18(23)25-19(2,3)4/h7-10,15-16H,5-6,11-12H2,1-4H3,(H,21,22)/t15-,16-/m0/s1
InChIKeyLTWQZKKJKJRALC-HOTGVXAUSA-N
XLogP3.48
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,4R)-4-(4-fluorophenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 98006168
(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-pyridin-3-yloxypyrrolidine-2-carboxylic acid
CID 24902608
(2S,4S)-4-[3-(diethylamino)phenoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 56831425
(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,4S)-4-(4-chloro-3,5-dimethylphenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 26192643
2-O-benzyl 1-O-tert-butyl (2S)-4-phenoxypyrrolidine-1,2-dicarboxylate
CID 91327713
1-O-tert-butyl 2-O-methyl (2R,4S)-4-phenoxypyrrolidine-1,2-dicarboxylate
CID 10639494
(2S,4S)-4-ethoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 15222300
(2R,4S)-4-[(4-fluorophenyl)methoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 176761437
(2R,4R)-4-(4-chloro-2-ethylphenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 98006922

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-propylphenoxy)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-propylphenoxy)pyrrolidine-2-carboxylic acid (CID 56831487) is (2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-propylphenoxy)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-propylphenoxy)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-propylphenoxy)pyrrolidine-2-carboxylic acid is CCCc1ccc(O[C@H]2C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C2)cc1.
What is the InChIKey of (2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-propylphenoxy)pyrrolidine-2-carboxylic acid?
The InChIKey is LTWQZKKJKJRALC-HOTGVXAUSA-N. The full InChI is InChI=1S/C19H27NO5/c1-5-6-13-7-9-14(10-8-13)24-15-11-16(17(21)22)20(12-15)18(23)25-19(2,3)4/h7-10,15-16H,5-6,11-12H2,1-4H3,(H,21,22)/t15-,16-/m0/s1.
What are the key properties of (2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-propylphenoxy)pyrrolidine-2-carboxylic acid?
(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-propylphenoxy)pyrrolidine-2-carboxylic acid has a molecular weight of 349.43 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-propylphenoxy)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 56831487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).