[(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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Related Compounds

cyclopropyl N-butylcarbamate
CID 165447718
2-N-butyl-1-N-(1-phenylethyl)cyclopropane-1,2-dicarboxamide
CID 109131234
N-butyl-2-phenylpropanamide
CID 101453557
[(1R,2S)-2-(dodecanoylamino)-1-phenylpropyl] N-butylcarbamate
CID 101078873
2,3-dihydro-1H-inden-2-yl N-hexylcarbamate;2,3-dihydro-1H-inden-2-yloxycarbonyl(hexyl)carbamic acid
CID 173281219
N-butyl-2-hydroxy-2-phenylacetamide
CID 15353717
piperidin-3-yl N-butylcarbamate
CID 68747208
[(3S)-piperidin-3-yl] N-butylcarbamate
CID 79346387
cyclopentyl N-(2-phenylpropyl)carbamate
CID 59093438
benzene-1,3,5-tricarbonyl chloride;[(3R,5S)-1-[3,5-bis[(2S,4R)-4-(butylcarbamoyloxy)-2-[hydroxy(diphenyl)methyl]pyrrolidine-1-carbonyl]benzoyl]-5-[hydroxy(diphenyl)methyl]pyrrolidin-3-yl] N-butylcarbamate;[(3R,5S)-5-[hydroxy(diphenyl)methyl]pyrrolidin-3-yl] N-(3-triethoxysilylpropyl)carbamate
CID 159088679
N,N'-dihexyl-2-phenylpropanediamide
CID 3396321
N-dodecyl-2,2-diphenylacetamide
CID 5143289

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).