butyl (2S)-2-(4-octylbenzoyl)pyrrolidine-1-carboxylate

C24H37NO3 — CID 162786126

IUPACbutyl (2S)-2-(4-octylbenzoyl)pyrrolidine-1-carboxylate
SMILESCCCCCCCCc1ccc(C(=O)[C@@H]2CCCN2C(=O)OCCCC)cc1
InChIInChI=1S/C24H37NO3/c1-3-5-7-8-9-10-12-20-14-16-21(17-15-20)23(26)22-13-11-18-25(22)24(27)28-19-6-4-2/h14-17,22H,3-13,18-19H2,1-2H3/t22-/m0/s1
InChIKeyAXTWPUFRJHFALQ-QFIPXVFZSA-N
MW387.56 g/mol
LogP6.17
Rot. Bonds12

About butyl (2S)-2-(4-octylbenzoyl)pyrrolidine-1-carboxylate

butyl (2S)-2-(4-octylbenzoyl)pyrrolidine-1-carboxylate (PubChem CID 162786126) has the molecular formula C24H37NO3 and a molecular weight of 387.56 g/mol. Its IUPAC name is butyl (2S)-2-(4-octylbenzoyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebutyl (2S)-2-(4-octylbenzoyl)pyrrolidine-1-carboxylate
PubChem CID162786126
Molecular FormulaC24H37NO3
Molecular Weight387.56 g/mol
Exact Mass387.28
IUPAC Namebutyl (2S)-2-(4-octylbenzoyl)pyrrolidine-1-carboxylate
SMILESCCCCCCCCc1ccc(C(=O)[C@@H]2CCCN2C(=O)OCCCC)cc1
InChIInChI=1S/C24H37NO3/c1-3-5-7-8-9-10-12-20-14-16-21(17-15-20)23(26)22-13-11-18-25(22)24(27)28-19-6-4-2/h14-17,22H,3-13,18-19H2,1-2H3/t22-/m0/s1
InChIKeyAXTWPUFRJHFALQ-QFIPXVFZSA-N
XLogP6.17
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.56
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-O-butyl 2-O-dodecyl pyrrolidine-1,2-dicarboxylate
CID 6424636
(2S)-1-butoxycarbonylpyrrolidine-2-carboxylic acid
CID 10976836
ethyl 2-(4-fluorobenzoyl)pyrrolidine-1-carboxylate
CID 19772086
1-O-(2-methoxyethyl) 2-O-octadecyl pyrrolidine-1,2-dicarboxylate
CID 91725946
1-(4-dodecylbenzoyl)pyrrolidine-2-carboximidamide
CID 75581341
1-O-butyl 2-O-tetradecyl piperidine-1,2-dicarboxylate
CID 91728540
butyl (2S)-2-[3-(trifluoromethyl)benzoyl]piperidine-1-carboxylate
CID 152625616
(2R)-1-butoxycarbonylpiperidine-2-carboxylic acid
CID 70196600
cyclopentyl-(4-pentylphenyl)methanone
CID 146007805
1-[2-(4-ethylbenzoyl)pyrrolidin-1-yl]ethanone
CID 82118292
nonyl 1-(3-phenylpropanoyl)pyrrolidine-2-carboxylate
CID 91695582
2-O-octyl 1-O-propyl piperidine-1,2-dicarboxylate
CID 91725615

Frequently Asked Questions

What is the IUPAC name of butyl (2S)-2-(4-octylbenzoyl)pyrrolidine-1-carboxylate?
The IUPAC name of butyl (2S)-2-(4-octylbenzoyl)pyrrolidine-1-carboxylate (CID 162786126) is butyl (2S)-2-(4-octylbenzoyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for butyl (2S)-2-(4-octylbenzoyl)pyrrolidine-1-carboxylate?
The canonical SMILES for butyl (2S)-2-(4-octylbenzoyl)pyrrolidine-1-carboxylate is CCCCCCCCc1ccc(C(=O)[C@@H]2CCCN2C(=O)OCCCC)cc1.
What is the InChIKey of butyl (2S)-2-(4-octylbenzoyl)pyrrolidine-1-carboxylate?
The InChIKey is AXTWPUFRJHFALQ-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H37NO3/c1-3-5-7-8-9-10-12-20-14-16-21(17-15-20)23(26)22-13-11-18-25(22)24(27)28-19-6-4-2/h14-17,22H,3-13,18-19H2,1-2H3/t22-/m0/s1.
What are the key properties of butyl (2S)-2-(4-octylbenzoyl)pyrrolidine-1-carboxylate?
butyl (2S)-2-(4-octylbenzoyl)pyrrolidine-1-carboxylate has a molecular weight of 387.56 g/mol, XLogP of 6.17, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2S)-2-(4-octylbenzoyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 162786126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).