ethyl 2-anthracen-9-yl-1-butyl-4-hydroxy-5-oxopyrrolidine-3-carboxylate

C25H27NO4 — CID 155343248

IUPACethyl 2-anthracen-9-yl-1-butyl-4-hydroxy-5-oxopyrrolidine-3-carboxylate
SMILESCCCCN1C(=O)C(O)C(C(=O)OCC)C1c1c2ccccc2cc2ccccc12
InChIInChI=1S/C25H27NO4/c1-3-5-14-26-22(21(23(27)24(26)28)25(29)30-4-2)20-18-12-8-6-10-16(18)15-17-11-7-9-13-19(17)20/h6-13,15,21-23,27H,3-5,14H2,1-2H3
InChIKeyDMHSAIBSXXFOOX-UHFFFAOYSA-N
MW405.49 g/mol
LogP4.22
Rot. Bonds6

About ethyl 2-anthracen-9-yl-1-butyl-4-hydroxy-5-oxopyrrolidine-3-carboxylate

ethyl 2-anthracen-9-yl-1-butyl-4-hydroxy-5-oxopyrrolidine-3-carboxylate (PubChem CID 155343248) has the molecular formula C25H27NO4 and a molecular weight of 405.49 g/mol. Its IUPAC name is ethyl 2-anthracen-9-yl-1-butyl-4-hydroxy-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-anthracen-9-yl-1-butyl-4-hydroxy-5-oxopyrrolidine-3-carboxylate
PubChem CID155343248
Molecular FormulaC25H27NO4
Molecular Weight405.49 g/mol
Exact Mass405.19
IUPAC Nameethyl 2-anthracen-9-yl-1-butyl-4-hydroxy-5-oxopyrrolidine-3-carboxylate
SMILESCCCCN1C(=O)C(O)C(C(=O)OCC)C1c1c2ccccc2cc2ccccc12
InChIInChI=1S/C25H27NO4/c1-3-5-14-26-22(21(23(27)24(26)28)25(29)30-4-2)20-18-12-8-6-10-16(18)15-17-11-7-9-13-19(17)20/h6-13,15,21-23,27H,3-5,14H2,1-2H3
InChIKeyDMHSAIBSXXFOOX-UHFFFAOYSA-N
XLogP4.22
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.49
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

(2R,3R,6S)-2,3-dihydroxy-1-[(2R)-2-phenylpyrrolidin-1-yl]-6-[4-[2-(trifluoromethyl)phenyl]phenyl]heptane-1,4-dione
CID 123549198
(3S,4S)-3-[[(1S,2S,4aR,8aS)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-hydroxymethyl]-1-benzyl-4-hydroxypyrrolidine-2,5-dione
CID 16069379
methyl 3-[(1R)-1-naphthalen-1-ylethyl]-2-oxo-5-(2-phenylethyl)-1,3-oxazolidine-4-carboxylate
CID 12010030
Methyl 3-(1-naphthalen-1-ylethyl)-2-oxo-5-(2-phenylethyl)-1,3-oxazolidine-4-carboxylate
CID 18474852
Methyl 5-cyclohexyl-3-(1-naphthalen-1-ylethyl)-2-oxo-1,3-oxazolidine-4-carboxylate
CID 18474945
Propan-2-yl 3-(1-naphthalen-1-ylethyl)-2-oxo-5-(2-phenylethyl)-1,3-oxazolidine-4-carboxylate
CID 18474957
tert-butyl (2R,3S,4R)-4-benzyl-3-hydroxy-2-(naphthalen-1-ylmethyl)-5-oxopyrrolidine-1-carboxylate
CID 18655649
tert-butyl (2R,3S,4R)-2-benzyl-3-hydroxy-4-(naphthalen-1-ylmethyl)-5-oxopyrrolidine-1-carboxylate
CID 18655651
tert-butyl (2R,3S,4R)-2-benzyl-3-hydroxy-4-(naphthalen-2-ylmethyl)-5-oxopyrrolidine-1-carboxylate
CID 18655652
tert-butyl (2R,3S)-3-hydroxy-2-(naphthalen-1-ylmethyl)-5-oxopyrrolidine-1-carboxylate
CID 18655658
tert-butyl (2S,3S)-3-hydroxy-2-naphthalen-1-yl-5-oxopyrrolidine-1-carboxylate
CID 18662939
Tert-butyl 3-hydroxy-2-naphthalen-1-yl-5-oxopyrrolidine-1-carboxylate
CID 21925064

Frequently Asked Questions

What is the IUPAC name of ethyl 2-anthracen-9-yl-1-butyl-4-hydroxy-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of ethyl 2-anthracen-9-yl-1-butyl-4-hydroxy-5-oxopyrrolidine-3-carboxylate (CID 155343248) is ethyl 2-anthracen-9-yl-1-butyl-4-hydroxy-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl 2-anthracen-9-yl-1-butyl-4-hydroxy-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for ethyl 2-anthracen-9-yl-1-butyl-4-hydroxy-5-oxopyrrolidine-3-carboxylate is CCCCN1C(=O)C(O)C(C(=O)OCC)C1c1c2ccccc2cc2ccccc12.
What is the InChIKey of ethyl 2-anthracen-9-yl-1-butyl-4-hydroxy-5-oxopyrrolidine-3-carboxylate?
The InChIKey is DMHSAIBSXXFOOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO4/c1-3-5-14-26-22(21(23(27)24(26)28)25(29)30-4-2)20-18-12-8-6-10-16(18)15-17-11-7-9-13-19(17)20/h6-13,15,21-23,27H,3-5,14H2,1-2H3.
What are the key properties of ethyl 2-anthracen-9-yl-1-butyl-4-hydroxy-5-oxopyrrolidine-3-carboxylate?
ethyl 2-anthracen-9-yl-1-butyl-4-hydroxy-5-oxopyrrolidine-3-carboxylate has a molecular weight of 405.49 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-anthracen-9-yl-1-butyl-4-hydroxy-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 155343248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).