(2S,4R)-1-acetyl-4-[5-[2-(dimethylamino)propan-2-yl]-1,3-dihydroisoindole-2-carbonyl]oxypyrrolidine-2-carboxylic acid

C21H29N3O5 — CID 59441240

IUPAC(2S,4R)-1-acetyl-4-[5-[2-(dimethylamino)propan-2-yl]-1,3-dihydroisoindole-2-carbonyl]oxypyrrolidine-2-carboxylic acid
SMILESCC(=O)N1C[C@H](OC(=O)N2Cc3ccc(C(C)(C)N(C)C)cc3C2)C[C@H]1C(=O)O
InChIInChI=1S/C21H29N3O5/c1-13(25)24-12-17(9-18(24)19(26)27)29-20(28)23-10-14-6-7-16(8-15(14)11-23)21(2,3)22(4)5/h6-8,17-18H,9-12H2,1-5H3,(H,26,27)/t17-,18+/m1/s1
InChIKeyXVQSGZOOBTZNSJ-MSOLQXFVSA-N
MW403.48 g/mol
LogP2.01
Rot. Bonds4

About (2S,4R)-1-acetyl-4-[5-[2-(dimethylamino)propan-2-yl]-1,3-dihydroisoindole-2-carbonyl]oxypyrrolidine-2-carboxylic acid

(2S,4R)-1-acetyl-4-[5-[2-(dimethylamino)propan-2-yl]-1,3-dihydroisoindole-2-carbonyl]oxypyrrolidine-2-carboxylic acid (PubChem CID 59441240) has the molecular formula C21H29N3O5 and a molecular weight of 403.48 g/mol. Its IUPAC name is (2S,4R)-1-acetyl-4-[5-[2-(dimethylamino)propan-2-yl]-1,3-dihydroisoindole-2-carbonyl]oxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-1-acetyl-4-[5-[2-(dimethylamino)propan-2-yl]-1,3-dihydroisoindole-2-carbonyl]oxypyrrolidine-2-carboxylic acid
PubChem CID59441240
Molecular FormulaC21H29N3O5
Molecular Weight403.48 g/mol
Exact Mass403.21
IUPAC Name(2S,4R)-1-acetyl-4-[5-[2-(dimethylamino)propan-2-yl]-1,3-dihydroisoindole-2-carbonyl]oxypyrrolidine-2-carboxylic acid
SMILESCC(=O)N1C[C@H](OC(=O)N2Cc3ccc(C(C)(C)N(C)C)cc3C2)C[C@H]1C(=O)O
InChIInChI=1S/C21H29N3O5/c1-13(25)24-12-17(9-18(24)19(26)27)29-20(28)23-10-14-6-7-16(8-15(14)11-23)21(2,3)22(4)5/h6-8,17-18H,9-12H2,1-5H3,(H,26,27)/t17-,18+/m1/s1
InChIKeyXVQSGZOOBTZNSJ-MSOLQXFVSA-N
XLogP2.01
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-acetyl-4-[5-[2-(dimethylamino)propan-2-yl]-1,3-dihydroisoindole-2-carbonyl]oxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-1-acetyl-4-[5-[2-(dimethylamino)propan-2-yl]-1,3-dihydroisoindole-2-carbonyl]oxypyrrolidine-2-carboxylic acid (CID 59441240) is (2S,4R)-1-acetyl-4-[5-[2-(dimethylamino)propan-2-yl]-1,3-dihydroisoindole-2-carbonyl]oxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-1-acetyl-4-[5-[2-(dimethylamino)propan-2-yl]-1,3-dihydroisoindole-2-carbonyl]oxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-1-acetyl-4-[5-[2-(dimethylamino)propan-2-yl]-1,3-dihydroisoindole-2-carbonyl]oxypyrrolidine-2-carboxylic acid is CC(=O)N1C[C@H](OC(=O)N2Cc3ccc(C(C)(C)N(C)C)cc3C2)C[C@H]1C(=O)O.
What is the InChIKey of (2S,4R)-1-acetyl-4-[5-[2-(dimethylamino)propan-2-yl]-1,3-dihydroisoindole-2-carbonyl]oxypyrrolidine-2-carboxylic acid?
The InChIKey is XVQSGZOOBTZNSJ-MSOLQXFVSA-N. The full InChI is InChI=1S/C21H29N3O5/c1-13(25)24-12-17(9-18(24)19(26)27)29-20(28)23-10-14-6-7-16(8-15(14)11-23)21(2,3)22(4)5/h6-8,17-18H,9-12H2,1-5H3,(H,26,27)/t17-,18+/m1/s1.
What are the key properties of (2S,4R)-1-acetyl-4-[5-[2-(dimethylamino)propan-2-yl]-1,3-dihydroisoindole-2-carbonyl]oxypyrrolidine-2-carboxylic acid?
(2S,4R)-1-acetyl-4-[5-[2-(dimethylamino)propan-2-yl]-1,3-dihydroisoindole-2-carbonyl]oxypyrrolidine-2-carboxylic acid has a molecular weight of 403.48 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-acetyl-4-[5-[2-(dimethylamino)propan-2-yl]-1,3-dihydroisoindole-2-carbonyl]oxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 59441240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).