tert-butyl N-[1-[(4-bromonaphthalen-1-yl)methyl]pyrrolidin-3-yl]carbamate

C20H25BrN2O2 — CID 171127322

IUPACtert-butyl N-[1-[(4-bromonaphthalen-1-yl)methyl]pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(Cc2ccc(Br)c3ccccc23)C1
InChIInChI=1S/C20H25BrN2O2/c1-20(2,3)25-19(24)22-15-10-11-23(13-15)12-14-8-9-18(21)17-7-5-4-6-16(14)17/h4-9,15H,10-13H2,1-3H3,(H,22,24)
InChIKeyCBVULWHVTBWHCM-UHFFFAOYSA-N
MW405.34 g/mol
LogP4.70
Rot. Bonds3

About tert-butyl N-[1-[(4-bromonaphthalen-1-yl)methyl]pyrrolidin-3-yl]carbamate

tert-butyl N-[1-[(4-bromonaphthalen-1-yl)methyl]pyrrolidin-3-yl]carbamate (PubChem CID 171127322) has the molecular formula C20H25BrN2O2 and a molecular weight of 405.34 g/mol. Its IUPAC name is tert-butyl N-[1-[(4-bromonaphthalen-1-yl)methyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(4-bromonaphthalen-1-yl)methyl]pyrrolidin-3-yl]carbamate
PubChem CID171127322
Molecular FormulaC20H25BrN2O2
Molecular Weight405.34 g/mol
Exact Mass404.11
IUPAC Nametert-butyl N-[1-[(4-bromonaphthalen-1-yl)methyl]pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(Cc2ccc(Br)c3ccccc23)C1
InChIInChI=1S/C20H25BrN2O2/c1-20(2,3)25-19(24)22-15-10-11-23(13-15)12-14-8-9-18(21)17-7-5-4-6-16(14)17/h4-9,15H,10-13H2,1-3H3,(H,22,24)
InChIKeyCBVULWHVTBWHCM-UHFFFAOYSA-N
XLogP4.70
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.34
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(4-bromonaphthalen-1-yl)methyl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[(4-bromonaphthalen-1-yl)methyl]pyrrolidin-3-yl]carbamate (CID 171127322) is tert-butyl N-[1-[(4-bromonaphthalen-1-yl)methyl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[(4-bromonaphthalen-1-yl)methyl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[(4-bromonaphthalen-1-yl)methyl]pyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(Cc2ccc(Br)c3ccccc23)C1.
What is the InChIKey of tert-butyl N-[1-[(4-bromonaphthalen-1-yl)methyl]pyrrolidin-3-yl]carbamate?
The InChIKey is CBVULWHVTBWHCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BrN2O2/c1-20(2,3)25-19(24)22-15-10-11-23(13-15)12-14-8-9-18(21)17-7-5-4-6-16(14)17/h4-9,15H,10-13H2,1-3H3,(H,22,24).
What are the key properties of tert-butyl N-[1-[(4-bromonaphthalen-1-yl)methyl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[1-[(4-bromonaphthalen-1-yl)methyl]pyrrolidin-3-yl]carbamate has a molecular weight of 405.34 g/mol, XLogP of 4.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[(4-bromonaphthalen-1-yl)methyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 171127322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).