[5-[bis(4-tert-butylphenyl)methyl]pyrrolidin-3-yl] N-naphthalen-1-ylcarbamate

C36H42N2O2 — CID 123205446

IUPAC[5-[bis(4-tert-butylphenyl)methyl]pyrrolidin-3-yl] N-naphthalen-1-ylcarbamate
SMILESCC(C)(C)c1ccc(C(c2ccc(C(C)(C)C)cc2)C2CC(OC(=O)Nc3cccc4ccccc34)CN2)cc1
InChIInChI=1S/C36H42N2O2/c1-35(2,3)27-18-14-25(15-19-27)33(26-16-20-28(21-17-26)36(4,5)6)32-22-29(23-37-32)40-34(39)38-31-13-9-11-24-10-7-8-12-30(24)31/h7-21,29,32-33,37H,22-23H2,1-6H3,(H,38,39)
InChIKeyLPVINWDRDXMRNB-UHFFFAOYSA-N
MW534.74 g/mol
LogP8.55
Rot. Bonds5

About [5-[bis(4-tert-butylphenyl)methyl]pyrrolidin-3-yl] N-naphthalen-1-ylcarbamate

[5-[bis(4-tert-butylphenyl)methyl]pyrrolidin-3-yl] N-naphthalen-1-ylcarbamate (PubChem CID 123205446) has the molecular formula C36H42N2O2 and a molecular weight of 534.74 g/mol. Its IUPAC name is [5-[bis(4-tert-butylphenyl)methyl]pyrrolidin-3-yl] N-naphthalen-1-ylcarbamate.

Molecular Properties

Compound Name[5-[bis(4-tert-butylphenyl)methyl]pyrrolidin-3-yl] N-naphthalen-1-ylcarbamate
PubChem CID123205446
Molecular FormulaC36H42N2O2
Molecular Weight534.74 g/mol
Exact Mass534.32
IUPAC Name[5-[bis(4-tert-butylphenyl)methyl]pyrrolidin-3-yl] N-naphthalen-1-ylcarbamate
SMILESCC(C)(C)c1ccc(C(c2ccc(C(C)(C)C)cc2)C2CC(OC(=O)Nc3cccc4ccccc34)CN2)cc1
InChIInChI=1S/C36H42N2O2/c1-35(2,3)27-18-14-25(15-19-27)33(26-16-20-28(21-17-26)36(4,5)6)32-22-29(23-37-32)40-34(39)38-31-13-9-11-24-10-7-8-12-30(24)31/h7-21,29,32-33,37H,22-23H2,1-6H3,(H,38,39)
InChIKeyLPVINWDRDXMRNB-UHFFFAOYSA-N
XLogP8.55
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.74
LogP ≤ 58.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [5-[bis(4-tert-butylphenyl)methyl]pyrrolidin-3-yl] N-naphthalen-1-ylcarbamate?
The IUPAC name of [5-[bis(4-tert-butylphenyl)methyl]pyrrolidin-3-yl] N-naphthalen-1-ylcarbamate (CID 123205446) is [5-[bis(4-tert-butylphenyl)methyl]pyrrolidin-3-yl] N-naphthalen-1-ylcarbamate.
What is the SMILES notation for [5-[bis(4-tert-butylphenyl)methyl]pyrrolidin-3-yl] N-naphthalen-1-ylcarbamate?
The canonical SMILES for [5-[bis(4-tert-butylphenyl)methyl]pyrrolidin-3-yl] N-naphthalen-1-ylcarbamate is CC(C)(C)c1ccc(C(c2ccc(C(C)(C)C)cc2)C2CC(OC(=O)Nc3cccc4ccccc34)CN2)cc1.
What is the InChIKey of [5-[bis(4-tert-butylphenyl)methyl]pyrrolidin-3-yl] N-naphthalen-1-ylcarbamate?
The InChIKey is LPVINWDRDXMRNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42N2O2/c1-35(2,3)27-18-14-25(15-19-27)33(26-16-20-28(21-17-26)36(4,5)6)32-22-29(23-37-32)40-34(39)38-31-13-9-11-24-10-7-8-12-30(24)31/h7-21,29,32-33,37H,22-23H2,1-6H3,(H,38,39).
What are the key properties of [5-[bis(4-tert-butylphenyl)methyl]pyrrolidin-3-yl] N-naphthalen-1-ylcarbamate?
[5-[bis(4-tert-butylphenyl)methyl]pyrrolidin-3-yl] N-naphthalen-1-ylcarbamate has a molecular weight of 534.74 g/mol, XLogP of 8.55, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[bis(4-tert-butylphenyl)methyl]pyrrolidin-3-yl] N-naphthalen-1-ylcarbamate is sourced from PubChem (CID 123205446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).