ethyl (2S)-2-(phenanthrene-9-carbonyl)pyrrolidine-1-carboxylate

C22H21NO3 — CID 71535782

IUPACethyl (2S)-2-(phenanthrene-9-carbonyl)pyrrolidine-1-carboxylate
SMILESCCOC(=O)N1CCC[C@H]1C(=O)c1cc2ccccc2c2ccccc12
InChIInChI=1S/C22H21NO3/c1-2-26-22(25)23-13-7-12-20(23)21(24)19-14-15-8-3-4-9-16(15)17-10-5-6-11-18(17)19/h3-6,8-11,14,20H,2,7,12-13H2,1H3/t20-/m0/s1
InChIKeyIGIKHMLRMISNJS-FQEVSTJZSA-N
MW347.41 g/mol
LogP4.80
Rot. Bonds3

About ethyl (2S)-2-(phenanthrene-9-carbonyl)pyrrolidine-1-carboxylate

ethyl (2S)-2-(phenanthrene-9-carbonyl)pyrrolidine-1-carboxylate (PubChem CID 71535782) has the molecular formula C22H21NO3 and a molecular weight of 347.41 g/mol. Its IUPAC name is ethyl (2S)-2-(phenanthrene-9-carbonyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameethyl (2S)-2-(phenanthrene-9-carbonyl)pyrrolidine-1-carboxylate
PubChem CID71535782
Molecular FormulaC22H21NO3
Molecular Weight347.41 g/mol
Exact Mass347.15
IUPAC Nameethyl (2S)-2-(phenanthrene-9-carbonyl)pyrrolidine-1-carboxylate
SMILESCCOC(=O)N1CCC[C@H]1C(=O)c1cc2ccccc2c2ccccc12
InChIInChI=1S/C22H21NO3/c1-2-26-22(25)23-13-7-12-20(23)21(24)19-14-15-8-3-4-9-16(15)17-10-5-6-11-18(17)19/h3-6,8-11,14,20H,2,7,12-13H2,1H3/t20-/m0/s1
InChIKeyIGIKHMLRMISNJS-FQEVSTJZSA-N
XLogP4.80
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(4-fluorobenzoyl)pyrrolidine-1-carboxylate
CID 19772086
ethyl (2S)-2-(benzylcarbamoyl)pyrrolidine-1-carboxylate
CID 110286155
(2S)-1-ethoxycarbonylpyrrolidine-2-carboxylic acid
CID 1263680
benzyl (2R)-2-(1H-indole-3-carbonyl)pyrrolidine-1-carboxylate
CID 54543425
benzyl 2-benzoylpyrrolidine-1-carboxylate
CID 110357682
ethyl 1-(3-naphthalen-1-ylprop-2-enoyl)pyrrolidine-2-carboxylate
CID 3943281
benzyl 2-[(E)-C-ethoxy-N-hydroxycarbonimidoyl]pyrrolidine-1-carboxylate
CID 101141607
2-O-[(1S,3S)-3-[(2S)-1-ethoxycarbonylpyrrolidine-2-carbonyl]oxy-2,2-dimethyl-1,3-diphenylpropyl] 1-O-ethyl (2S)-pyrrolidine-1,2-dicarboxylate
CID 134880382
ethyl 2-(dimethylcarbamoyl)pyrrolidine-1-carboxylate
CID 60700666
(2-ethoxy-2-oxoethyl) 2-(naphthalen-1-yloxymethyl)pyrrolidine-1-carboxylate
CID 151717163
ethyl (2S)-1-(2-chlorobenzoyl)pyrrolidine-2-carboxylate
CID 71431618
hexyl 1-(naphthalene-1-carbonyl)pyrrolidine-2-carboxylate
CID 91722290

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-(phenanthrene-9-carbonyl)pyrrolidine-1-carboxylate?
The IUPAC name of ethyl (2S)-2-(phenanthrene-9-carbonyl)pyrrolidine-1-carboxylate (CID 71535782) is ethyl (2S)-2-(phenanthrene-9-carbonyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for ethyl (2S)-2-(phenanthrene-9-carbonyl)pyrrolidine-1-carboxylate?
The canonical SMILES for ethyl (2S)-2-(phenanthrene-9-carbonyl)pyrrolidine-1-carboxylate is CCOC(=O)N1CCC[C@H]1C(=O)c1cc2ccccc2c2ccccc12.
What is the InChIKey of ethyl (2S)-2-(phenanthrene-9-carbonyl)pyrrolidine-1-carboxylate?
The InChIKey is IGIKHMLRMISNJS-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H21NO3/c1-2-26-22(25)23-13-7-12-20(23)21(24)19-14-15-8-3-4-9-16(15)17-10-5-6-11-18(17)19/h3-6,8-11,14,20H,2,7,12-13H2,1H3/t20-/m0/s1.
What are the key properties of ethyl (2S)-2-(phenanthrene-9-carbonyl)pyrrolidine-1-carboxylate?
ethyl (2S)-2-(phenanthrene-9-carbonyl)pyrrolidine-1-carboxylate has a molecular weight of 347.41 g/mol, XLogP of 4.80, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-(phenanthrene-9-carbonyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 71535782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).