tert-butyl 3-[(6-bromonaphthalen-2-yl)carbamoyl]pyrrolidine-1-carboxylate

C20H23BrN2O3 — CID 58185373

IUPACtert-butyl 3-[(6-bromonaphthalen-2-yl)carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)Nc2ccc3cc(Br)ccc3c2)C1
InChIInChI=1S/C20H23BrN2O3/c1-20(2,3)26-19(25)23-9-8-15(12-23)18(24)22-17-7-5-13-10-16(21)6-4-14(13)11-17/h4-7,10-11,15H,8-9,12H2,1-3H3,(H,22,24)
InChIKeyVVLNHWIKVIXESB-UHFFFAOYSA-N
MW419.32 g/mol
LogP4.80
Rot. Bonds2

About tert-butyl 3-[(6-bromonaphthalen-2-yl)carbamoyl]pyrrolidine-1-carboxylate

tert-butyl 3-[(6-bromonaphthalen-2-yl)carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 58185373) has the molecular formula C20H23BrN2O3 and a molecular weight of 419.32 g/mol. Its IUPAC name is tert-butyl 3-[(6-bromonaphthalen-2-yl)carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(6-bromonaphthalen-2-yl)carbamoyl]pyrrolidine-1-carboxylate
PubChem CID58185373
Molecular FormulaC20H23BrN2O3
Molecular Weight419.32 g/mol
Exact Mass418.09
IUPAC Nametert-butyl 3-[(6-bromonaphthalen-2-yl)carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)Nc2ccc3cc(Br)ccc3c2)C1
InChIInChI=1S/C20H23BrN2O3/c1-20(2,3)26-19(25)23-9-8-15(12-23)18(24)22-17-7-5-13-10-16(21)6-4-14(13)11-17/h4-7,10-11,15H,8-9,12H2,1-3H3,(H,22,24)
InChIKeyVVLNHWIKVIXESB-UHFFFAOYSA-N
XLogP4.80
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.32
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(6-bromonaphthalen-2-yl)carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(6-bromonaphthalen-2-yl)carbamoyl]pyrrolidine-1-carboxylate (CID 58185373) is tert-butyl 3-[(6-bromonaphthalen-2-yl)carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(6-bromonaphthalen-2-yl)carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(6-bromonaphthalen-2-yl)carbamoyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C(=O)Nc2ccc3cc(Br)ccc3c2)C1.
What is the InChIKey of tert-butyl 3-[(6-bromonaphthalen-2-yl)carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is VVLNHWIKVIXESB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN2O3/c1-20(2,3)26-19(25)23-9-8-15(12-23)18(24)22-17-7-5-13-10-16(21)6-4-14(13)11-17/h4-7,10-11,15H,8-9,12H2,1-3H3,(H,22,24).
What are the key properties of tert-butyl 3-[(6-bromonaphthalen-2-yl)carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[(6-bromonaphthalen-2-yl)carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 419.32 g/mol, XLogP of 4.80, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(6-bromonaphthalen-2-yl)carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 58185373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).