butyl 3-benzhydrylpyrrolidine-1-carboxylate

C22H27NO2 — CID 70019631

IUPACbutyl 3-benzhydrylpyrrolidine-1-carboxylate
SMILESCCCCOC(=O)N1CCC(C(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C22H27NO2/c1-2-3-16-25-22(24)23-15-14-20(17-23)21(18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-13,20-21H,2-3,14-17H2,1H3
InChIKeyYTFBKFRJUNLOOD-UHFFFAOYSA-N
MW337.46 g/mol
LogP5.08
Rot. Bonds6

About butyl 3-benzhydrylpyrrolidine-1-carboxylate

butyl 3-benzhydrylpyrrolidine-1-carboxylate (PubChem CID 70019631) has the molecular formula C22H27NO2 and a molecular weight of 337.46 g/mol. Its IUPAC name is butyl 3-benzhydrylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebutyl 3-benzhydrylpyrrolidine-1-carboxylate
PubChem CID70019631
Molecular FormulaC22H27NO2
Molecular Weight337.46 g/mol
Exact Mass337.20
IUPAC Namebutyl 3-benzhydrylpyrrolidine-1-carboxylate
SMILESCCCCOC(=O)N1CCC(C(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C22H27NO2/c1-2-3-16-25-22(24)23-15-14-20(17-23)21(18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-13,20-21H,2-3,14-17H2,1H3
InChIKeyYTFBKFRJUNLOOD-UHFFFAOYSA-N
XLogP5.08
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.46
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 3-benzhydrylpyrrolidine-1-carboxylate?
The IUPAC name of butyl 3-benzhydrylpyrrolidine-1-carboxylate (CID 70019631) is butyl 3-benzhydrylpyrrolidine-1-carboxylate.
What is the SMILES notation for butyl 3-benzhydrylpyrrolidine-1-carboxylate?
The canonical SMILES for butyl 3-benzhydrylpyrrolidine-1-carboxylate is CCCCOC(=O)N1CCC(C(c2ccccc2)c2ccccc2)C1.
What is the InChIKey of butyl 3-benzhydrylpyrrolidine-1-carboxylate?
The InChIKey is YTFBKFRJUNLOOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO2/c1-2-3-16-25-22(24)23-15-14-20(17-23)21(18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-13,20-21H,2-3,14-17H2,1H3.
What are the key properties of butyl 3-benzhydrylpyrrolidine-1-carboxylate?
butyl 3-benzhydrylpyrrolidine-1-carboxylate has a molecular weight of 337.46 g/mol, XLogP of 5.08, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-benzhydrylpyrrolidine-1-carboxylate is sourced from PubChem (CID 70019631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).