1-O-tert-butyl 2-O-ethyl (2R,4S)-4-[(4-aminophenyl)methyl]-5-oxopyrrolidine-1,2-dicarboxylate

C19H26N2O5 — CID 10959394

IUPAC1-O-tert-butyl 2-O-ethyl (2R,4S)-4-[(4-aminophenyl)methyl]-5-oxopyrrolidine-1,2-dicarboxylate
SMILESCCOC(=O)[C@H]1C[C@H](Cc2ccc(N)cc2)C(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C19H26N2O5/c1-5-25-17(23)15-11-13(10-12-6-8-14(20)9-7-12)16(22)21(15)18(24)26-19(2,3)4/h6-9,13,15H,5,10-11,20H2,1-4H3/t13-,15+/m0/s1
InChIKeyUYIRUJNJNSQCLP-DZGCQCFKSA-N
MW362.43 g/mol
LogP2.53
Rot. Bonds4

About 1-O-tert-butyl 2-O-ethyl (2R,4S)-4-[(4-aminophenyl)methyl]-5-oxopyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-ethyl (2R,4S)-4-[(4-aminophenyl)methyl]-5-oxopyrrolidine-1,2-dicarboxylate (PubChem CID 10959394) has the molecular formula C19H26N2O5 and a molecular weight of 362.43 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-ethyl (2R,4S)-4-[(4-aminophenyl)methyl]-5-oxopyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-ethyl (2R,4S)-4-[(4-aminophenyl)methyl]-5-oxopyrrolidine-1,2-dicarboxylate
PubChem CID10959394
Molecular FormulaC19H26N2O5
Molecular Weight362.43 g/mol
Exact Mass362.18
IUPAC Name1-O-tert-butyl 2-O-ethyl (2R,4S)-4-[(4-aminophenyl)methyl]-5-oxopyrrolidine-1,2-dicarboxylate
SMILESCCOC(=O)[C@H]1C[C@H](Cc2ccc(N)cc2)C(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C19H26N2O5/c1-5-25-17(23)15-11-13(10-12-6-8-14(20)9-7-12)16(22)21(15)18(24)26-19(2,3)4/h6-9,13,15H,5,10-11,20H2,1-4H3/t13-,15+/m0/s1
InChIKeyUYIRUJNJNSQCLP-DZGCQCFKSA-N
XLogP2.53
TPSA98.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-ethyl (2R,4S)-4-[(4-aminophenyl)methyl]-5-oxopyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-ethyl (2R,4S)-4-[(4-aminophenyl)methyl]-5-oxopyrrolidine-1,2-dicarboxylate (CID 10959394) is 1-O-tert-butyl 2-O-ethyl (2R,4S)-4-[(4-aminophenyl)methyl]-5-oxopyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-ethyl (2R,4S)-4-[(4-aminophenyl)methyl]-5-oxopyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-ethyl (2R,4S)-4-[(4-aminophenyl)methyl]-5-oxopyrrolidine-1,2-dicarboxylate is CCOC(=O)[C@H]1C[C@H](Cc2ccc(N)cc2)C(=O)N1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-ethyl (2R,4S)-4-[(4-aminophenyl)methyl]-5-oxopyrrolidine-1,2-dicarboxylate?
The InChIKey is UYIRUJNJNSQCLP-DZGCQCFKSA-N. The full InChI is InChI=1S/C19H26N2O5/c1-5-25-17(23)15-11-13(10-12-6-8-14(20)9-7-12)16(22)21(15)18(24)26-19(2,3)4/h6-9,13,15H,5,10-11,20H2,1-4H3/t13-,15+/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O-ethyl (2R,4S)-4-[(4-aminophenyl)methyl]-5-oxopyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-ethyl (2R,4S)-4-[(4-aminophenyl)methyl]-5-oxopyrrolidine-1,2-dicarboxylate has a molecular weight of 362.43 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-ethyl (2R,4S)-4-[(4-aminophenyl)methyl]-5-oxopyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 10959394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).