[(3R,5R)-5-benzhydrylpyrrolidin-3-yl] N-butylcarbamate

C22H28N2O2 — CID 67814110

IUPAC[(3R,5R)-5-benzhydrylpyrrolidin-3-yl] N-butylcarbamate
SMILESCCCCNC(=O)O[C@H]1CN[C@@H](C(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C22H28N2O2/c1-2-3-14-23-22(25)26-19-15-20(24-16-19)21(17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-13,19-21,24H,2-3,14-16H2,1H3,(H,23,25)/t19-,20-/m1/s1
InChIKeyFZZHVVHXHDBYPC-WOJBJXKFSA-N
MW352.48 g/mol
LogP4.08
Rot. Bonds7

About [(3R,5R)-5-benzhydrylpyrrolidin-3-yl] N-butylcarbamate

[(3R,5R)-5-benzhydrylpyrrolidin-3-yl] N-butylcarbamate (PubChem CID 67814110) has the molecular formula C22H28N2O2 and a molecular weight of 352.48 g/mol. Its IUPAC name is [(3R,5R)-5-benzhydrylpyrrolidin-3-yl] N-butylcarbamate.

Molecular Properties

Compound Name[(3R,5R)-5-benzhydrylpyrrolidin-3-yl] N-butylcarbamate
PubChem CID67814110
Molecular FormulaC22H28N2O2
Molecular Weight352.48 g/mol
Exact Mass352.22
IUPAC Name[(3R,5R)-5-benzhydrylpyrrolidin-3-yl] N-butylcarbamate
SMILESCCCCNC(=O)O[C@H]1CN[C@@H](C(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C22H28N2O2/c1-2-3-14-23-22(25)26-19-15-20(24-16-19)21(17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-13,19-21,24H,2-3,14-16H2,1H3,(H,23,25)/t19-,20-/m1/s1
InChIKeyFZZHVVHXHDBYPC-WOJBJXKFSA-N
XLogP4.08
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 [(3R,5R)-5-benzhydrylpyrrolidin-3-yl] N-butylcarbamate?
The IUPAC name of [(3R,5R)-5-benzhydrylpyrrolidin-3-yl] N-butylcarbamate (CID 67814110) is [(3R,5R)-5-benzhydrylpyrrolidin-3-yl] N-butylcarbamate.
What is the SMILES notation for [(3R,5R)-5-benzhydrylpyrrolidin-3-yl] N-butylcarbamate?
The canonical SMILES for [(3R,5R)-5-benzhydrylpyrrolidin-3-yl] N-butylcarbamate is CCCCNC(=O)O[C@H]1CN[C@@H](C(c2ccccc2)c2ccccc2)C1.
What is the InChIKey of [(3R,5R)-5-benzhydrylpyrrolidin-3-yl] N-butylcarbamate?
The InChIKey is FZZHVVHXHDBYPC-WOJBJXKFSA-N. The full InChI is InChI=1S/C22H28N2O2/c1-2-3-14-23-22(25)26-19-15-20(24-16-19)21(17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-13,19-21,24H,2-3,14-16H2,1H3,(H,23,25)/t19-,20-/m1/s1.
What are the key properties of [(3R,5R)-5-benzhydrylpyrrolidin-3-yl] N-butylcarbamate?
[(3R,5R)-5-benzhydrylpyrrolidin-3-yl] N-butylcarbamate has a molecular weight of 352.48 g/mol, XLogP of 4.08, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5R)-5-benzhydrylpyrrolidin-3-yl] N-butylcarbamate is sourced from PubChem (CID 67814110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).