benzyl (2R)-4-acetyloxy-2-(2,3-dihydro-1H-indol-3-ylmethyl)pyrrolidine-1-carboxylate

C23H26N2O4 — CID 143838622

IUPACbenzyl (2R)-4-acetyloxy-2-(2,3-dihydro-1H-indol-3-ylmethyl)pyrrolidine-1-carboxylate
SMILESCC(=O)OC1C[C@@H](CC2CNc3ccccc32)N(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C23H26N2O4/c1-16(26)29-20-12-19(11-18-13-24-22-10-6-5-9-21(18)22)25(14-20)23(27)28-15-17-7-3-2-4-8-17/h2-10,18-20,24H,11-15H2,1H3/t18?,19-,20?/m1/s1
InChIKeyWTPQHHYDMGLQLG-IOJLRTSASA-N
MW394.47 g/mol
LogP3.93
Rot. Bonds5

About benzyl (2R)-4-acetyloxy-2-(2,3-dihydro-1H-indol-3-ylmethyl)pyrrolidine-1-carboxylate

benzyl (2R)-4-acetyloxy-2-(2,3-dihydro-1H-indol-3-ylmethyl)pyrrolidine-1-carboxylate (PubChem CID 143838622) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is benzyl (2R)-4-acetyloxy-2-(2,3-dihydro-1H-indol-3-ylmethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R)-4-acetyloxy-2-(2,3-dihydro-1H-indol-3-ylmethyl)pyrrolidine-1-carboxylate
PubChem CID143838622
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC Namebenzyl (2R)-4-acetyloxy-2-(2,3-dihydro-1H-indol-3-ylmethyl)pyrrolidine-1-carboxylate
SMILESCC(=O)OC1C[C@@H](CC2CNc3ccccc32)N(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C23H26N2O4/c1-16(26)29-20-12-19(11-18-13-24-22-10-6-5-9-21(18)22)25(14-20)23(27)28-15-17-7-3-2-4-8-17/h2-10,18-20,24H,11-15H2,1H3/t18?,19-,20?/m1/s1
InChIKeyWTPQHHYDMGLQLG-IOJLRTSASA-N
XLogP3.93
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-4-acetyloxy-2-(2,3-dihydro-1H-indol-3-ylmethyl)pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2R)-4-acetyloxy-2-(2,3-dihydro-1H-indol-3-ylmethyl)pyrrolidine-1-carboxylate (CID 143838622) is benzyl (2R)-4-acetyloxy-2-(2,3-dihydro-1H-indol-3-ylmethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2R)-4-acetyloxy-2-(2,3-dihydro-1H-indol-3-ylmethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2R)-4-acetyloxy-2-(2,3-dihydro-1H-indol-3-ylmethyl)pyrrolidine-1-carboxylate is CC(=O)OC1C[C@@H](CC2CNc3ccccc32)N(C(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl (2R)-4-acetyloxy-2-(2,3-dihydro-1H-indol-3-ylmethyl)pyrrolidine-1-carboxylate?
The InChIKey is WTPQHHYDMGLQLG-IOJLRTSASA-N. The full InChI is InChI=1S/C23H26N2O4/c1-16(26)29-20-12-19(11-18-13-24-22-10-6-5-9-21(18)22)25(14-20)23(27)28-15-17-7-3-2-4-8-17/h2-10,18-20,24H,11-15H2,1H3/t18?,19-,20?/m1/s1.
What are the key properties of benzyl (2R)-4-acetyloxy-2-(2,3-dihydro-1H-indol-3-ylmethyl)pyrrolidine-1-carboxylate?
benzyl (2R)-4-acetyloxy-2-(2,3-dihydro-1H-indol-3-ylmethyl)pyrrolidine-1-carboxylate has a molecular weight of 394.47 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-4-acetyloxy-2-(2,3-dihydro-1H-indol-3-ylmethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 143838622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).