ethyl (2S)-1-(4-decoxybenzoyl)pyrrolidine-2-carboxylate

C24H37NO4 — CID 56622228

IUPACethyl (2S)-1-(4-decoxybenzoyl)pyrrolidine-2-carboxylate
SMILESCCCCCCCCCCOc1ccc(C(=O)N2CCC[C@H]2C(=O)OCC)cc1
InChIInChI=1S/C24H37NO4/c1-3-5-6-7-8-9-10-11-19-29-21-16-14-20(15-17-21)23(26)25-18-12-13-22(25)24(27)28-4-2/h14-17,22H,3-13,18-19H2,1-2H3/t22-/m0/s1
InChIKeyCDTOLHRTTAGYMH-QFIPXVFZSA-N
MW403.56 g/mol
LogP5.37
Rot. Bonds13

About ethyl (2S)-1-(4-decoxybenzoyl)pyrrolidine-2-carboxylate

ethyl (2S)-1-(4-decoxybenzoyl)pyrrolidine-2-carboxylate (PubChem CID 56622228) has the molecular formula C24H37NO4 and a molecular weight of 403.56 g/mol. Its IUPAC name is ethyl (2S)-1-(4-decoxybenzoyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S)-1-(4-decoxybenzoyl)pyrrolidine-2-carboxylate
PubChem CID56622228
Molecular FormulaC24H37NO4
Molecular Weight403.56 g/mol
Exact Mass403.27
IUPAC Nameethyl (2S)-1-(4-decoxybenzoyl)pyrrolidine-2-carboxylate
SMILESCCCCCCCCCCOc1ccc(C(=O)N2CCC[C@H]2C(=O)OCC)cc1
InChIInChI=1S/C24H37NO4/c1-3-5-6-7-8-9-10-11-19-29-21-16-14-20(15-17-21)23(26)25-18-12-13-22(25)24(27)28-4-2/h14-17,22H,3-13,18-19H2,1-2H3/t22-/m0/s1
InChIKeyCDTOLHRTTAGYMH-QFIPXVFZSA-N
XLogP5.37
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.56
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(4-decoxybenzoyl)oxybenzoyl]pyrrolidine-2-carboxylic acid
CID 19857694
ethyl 1-[4-(2-methylprop-2-enoxy)benzoyl]piperidine-2-carboxylate
CID 46987837
nonyl 1-(3-methylbenzoyl)pyrrolidine-2-carboxylate
CID 91710725
ethyl 1-(4-pentoxybenzoyl)piperidine-4-carboxylate
CID 17230839
ethyl 1-(4-aminobenzoyl)piperidine-2-carboxylate
CID 43648283
[2-(aminomethyl)pyrrolidin-1-yl]-(4-butoxyphenyl)methanone;hydrochloride
CID 119631878
(2S)-1-(4-ethoxybenzoyl)pyrrolidine-2-carboxylic acid
CID 818098
decyl 1-[3-fluoro-4-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate
CID 91739319
pentadecyl 1-[3-fluoro-4-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate
CID 91739323
methyl (2R)-1-[4-(3-methylbutoxy)benzoyl]pyrrolidine-2-carboxylate
CID 908918
(4-butoxyphenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 81486913
heptyl 1-(2-chlorobenzoyl)pyrrolidine-2-carboxylate
CID 91716545

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-1-(4-decoxybenzoyl)pyrrolidine-2-carboxylate?
The IUPAC name of ethyl (2S)-1-(4-decoxybenzoyl)pyrrolidine-2-carboxylate (CID 56622228) is ethyl (2S)-1-(4-decoxybenzoyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl (2S)-1-(4-decoxybenzoyl)pyrrolidine-2-carboxylate?
The canonical SMILES for ethyl (2S)-1-(4-decoxybenzoyl)pyrrolidine-2-carboxylate is CCCCCCCCCCOc1ccc(C(=O)N2CCC[C@H]2C(=O)OCC)cc1.
What is the InChIKey of ethyl (2S)-1-(4-decoxybenzoyl)pyrrolidine-2-carboxylate?
The InChIKey is CDTOLHRTTAGYMH-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H37NO4/c1-3-5-6-7-8-9-10-11-19-29-21-16-14-20(15-17-21)23(26)25-18-12-13-22(25)24(27)28-4-2/h14-17,22H,3-13,18-19H2,1-2H3/t22-/m0/s1.
What are the key properties of ethyl (2S)-1-(4-decoxybenzoyl)pyrrolidine-2-carboxylate?
ethyl (2S)-1-(4-decoxybenzoyl)pyrrolidine-2-carboxylate has a molecular weight of 403.56 g/mol, XLogP of 5.37, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-1-(4-decoxybenzoyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 56622228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).