(2S,4R)-4-[5-(dimethylamino)-1,3-dihydroisoindole-2-carbonyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

C21H29N3O6 — CID 67544601

IUPAC(2S,4R)-4-[5-(dimethylamino)-1,3-dihydroisoindole-2-carbonyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCN(C)c1ccc2c(c1)CN(C(=O)O[C@@H]1C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C1)C2
InChIInChI=1S/C21H29N3O6/c1-21(2,3)30-20(28)24-12-16(9-17(24)18(25)26)29-19(27)23-10-13-6-7-15(22(4)5)8-14(13)11-23/h6-8,16-17H,9-12H2,1-5H3,(H,25,26)/t16-,17+/m1/s1
InChIKeyFVFWZKRHOSQXFA-SJORKVTESA-N
MW419.48 g/mol
LogP2.67
Rot. Bonds3

About (2S,4R)-4-[5-(dimethylamino)-1,3-dihydroisoindole-2-carbonyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

(2S,4R)-4-[5-(dimethylamino)-1,3-dihydroisoindole-2-carbonyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 67544601) has the molecular formula C21H29N3O6 and a molecular weight of 419.48 g/mol. Its IUPAC name is (2S,4R)-4-[5-(dimethylamino)-1,3-dihydroisoindole-2-carbonyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-[5-(dimethylamino)-1,3-dihydroisoindole-2-carbonyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
PubChem CID67544601
Molecular FormulaC21H29N3O6
Molecular Weight419.48 g/mol
Exact Mass419.21
IUPAC Name(2S,4R)-4-[5-(dimethylamino)-1,3-dihydroisoindole-2-carbonyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCN(C)c1ccc2c(c1)CN(C(=O)O[C@@H]1C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C1)C2
InChIInChI=1S/C21H29N3O6/c1-21(2,3)30-20(28)24-12-16(9-17(24)18(25)26)29-19(27)23-10-13-6-7-15(22(4)5)8-14(13)11-23/h6-8,16-17H,9-12H2,1-5H3,(H,25,26)/t16-,17+/m1/s1
InChIKeyFVFWZKRHOSQXFA-SJORKVTESA-N
XLogP2.67
TPSA99.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

(2S,4S)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 67276779
(2S,4R)-1-acetyl-4-[5-[2-(dimethylamino)propan-2-yl]-1,3-dihydroisoindole-2-carbonyl]oxypyrrolidine-2-carboxylic acid
CID 59441240
1-O-tert-butyl 2-O-methyl (2S,4R)-4-(5-methoxy-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-1,2-dicarboxylate
CID 59319324
tert-butyl 7-(dimethylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 139461216
(2S,4R)-4-benzoyloxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 14213923
tert-butyl 6-(dimethylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 139461233
1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-1,2-dicarboxylate
CID 58001536
ethane;(2S,4S)-4-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 171535084
tert-butyl 5-[formyl(methyl)amino]-1,3-dihydroisoindole-2-carboxylate;methoxymethane
CID 177238690
(2S,4S)-4-(2,4-dichloronaphthalen-1-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 56831323
(2S)-4-(3-chloro-N-methylanilino)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 157025795
(2S,4S)-4-(3-chloro-N-methylanilino)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 162346787

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[5-(dimethylamino)-1,3-dihydroisoindole-2-carbonyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-4-[5-(dimethylamino)-1,3-dihydroisoindole-2-carbonyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (CID 67544601) is (2S,4R)-4-[5-(dimethylamino)-1,3-dihydroisoindole-2-carbonyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-[5-(dimethylamino)-1,3-dihydroisoindole-2-carbonyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-4-[5-(dimethylamino)-1,3-dihydroisoindole-2-carbonyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is CN(C)c1ccc2c(c1)CN(C(=O)O[C@@H]1C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C1)C2.
What is the InChIKey of (2S,4R)-4-[5-(dimethylamino)-1,3-dihydroisoindole-2-carbonyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is FVFWZKRHOSQXFA-SJORKVTESA-N. The full InChI is InChI=1S/C21H29N3O6/c1-21(2,3)30-20(28)24-12-16(9-17(24)18(25)26)29-19(27)23-10-13-6-7-15(22(4)5)8-14(13)11-23/h6-8,16-17H,9-12H2,1-5H3,(H,25,26)/t16-,17+/m1/s1.
What are the key properties of (2S,4R)-4-[5-(dimethylamino)-1,3-dihydroisoindole-2-carbonyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
(2S,4R)-4-[5-(dimethylamino)-1,3-dihydroisoindole-2-carbonyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 419.48 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-[5-(dimethylamino)-1,3-dihydroisoindole-2-carbonyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 67544601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).