tert-butyl N-[1-[2-(4-bromophenyl)-2-oxoethyl]pyrrolidin-3-yl]carbamate

C17H23BrN2O3 — CID 174883539

IUPACtert-butyl N-[1-[2-(4-bromophenyl)-2-oxoethyl]pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(CC(=O)c2ccc(Br)cc2)C1
InChIInChI=1S/C17H23BrN2O3/c1-17(2,3)23-16(22)19-14-8-9-20(10-14)11-15(21)12-4-6-13(18)7-5-12/h4-7,14H,8-11H2,1-3H3,(H,19,22)
InChIKeySGZOEPXTPGITMA-UHFFFAOYSA-N
MW383.29 g/mol
LogP3.23
Rot. Bonds4

About tert-butyl N-[1-[2-(4-bromophenyl)-2-oxoethyl]pyrrolidin-3-yl]carbamate

tert-butyl N-[1-[2-(4-bromophenyl)-2-oxoethyl]pyrrolidin-3-yl]carbamate (PubChem CID 174883539) has the molecular formula C17H23BrN2O3 and a molecular weight of 383.29 g/mol. Its IUPAC name is tert-butyl N-[1-[2-(4-bromophenyl)-2-oxoethyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2-(4-bromophenyl)-2-oxoethyl]pyrrolidin-3-yl]carbamate
PubChem CID174883539
Molecular FormulaC17H23BrN2O3
Molecular Weight383.29 g/mol
Exact Mass382.09
IUPAC Nametert-butyl N-[1-[2-(4-bromophenyl)-2-oxoethyl]pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(CC(=O)c2ccc(Br)cc2)C1
InChIInChI=1S/C17H23BrN2O3/c1-17(2,3)23-16(22)19-14-8-9-20(10-14)11-15(21)12-4-6-13(18)7-5-12/h4-7,14H,8-11H2,1-3H3,(H,19,22)
InChIKeySGZOEPXTPGITMA-UHFFFAOYSA-N
XLogP3.23
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.29
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[1-[2-(4-methylphenyl)-2-oxoethyl]piperidin-4-yl]carbamate
CID 56771205
tert-butyl N-[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]carbamate
CID 56771206
ethane;2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]acetic acid
CID 142042736
tert-butyl N-[1-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]piperidin-4-yl]carbamate
CID 56771208
tert-butyl N-[1-[(2-bromophenyl)methyl]pyrrolidin-3-yl]carbamate
CID 75994003
tert-butyl N-[1-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]piperidin-4-yl]carbamate
CID 56771200
tert-butyl N-[(3R)-1-benzylpyrrolidin-3-yl]carbamate
CID 10286119
tert-butyl N-[(3R)-1-[(4-benzoylphenyl)methyl]pyrrolidin-3-yl]carbamate
CID 141133499
tert-butyl N-[1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]carbamate
CID 18426224
tert-butyl N-[1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]carbamate
CID 75994006
tert-butyl N-[(3S)-1-(furan-2-ylmethyl)pyrrolidin-3-yl]carbamate
CID 139674621
3-fluoro-4-[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]methyl]benzoic acid
CID 134548411

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-(4-bromophenyl)-2-oxoethyl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[2-(4-bromophenyl)-2-oxoethyl]pyrrolidin-3-yl]carbamate (CID 174883539) is tert-butyl N-[1-[2-(4-bromophenyl)-2-oxoethyl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[2-(4-bromophenyl)-2-oxoethyl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[2-(4-bromophenyl)-2-oxoethyl]pyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(CC(=O)c2ccc(Br)cc2)C1.
What is the InChIKey of tert-butyl N-[1-[2-(4-bromophenyl)-2-oxoethyl]pyrrolidin-3-yl]carbamate?
The InChIKey is SGZOEPXTPGITMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrN2O3/c1-17(2,3)23-16(22)19-14-8-9-20(10-14)11-15(21)12-4-6-13(18)7-5-12/h4-7,14H,8-11H2,1-3H3,(H,19,22).
What are the key properties of tert-butyl N-[1-[2-(4-bromophenyl)-2-oxoethyl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[1-[2-(4-bromophenyl)-2-oxoethyl]pyrrolidin-3-yl]carbamate has a molecular weight of 383.29 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[2-(4-bromophenyl)-2-oxoethyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 174883539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).