tert-butyl (2S)-2-(3-bromophenyl)-2-[(2R)-pyrrolidin-2-yl]acetate

C16H22BrNO2 — CID 178194445

IUPACtert-butyl (2S)-2-(3-bromophenyl)-2-[(2R)-pyrrolidin-2-yl]acetate
SMILESCC(C)(C)OC(=O)[C@@H](c1cccc(Br)c1)[C@H]1CCCN1
InChIInChI=1S/C16H22BrNO2/c1-16(2,3)20-15(19)14(13-8-5-9-18-13)11-6-4-7-12(17)10-11/h4,6-7,10,13-14,18H,5,8-9H2,1-3H3/t13-,14+/m1/s1
InChIKeyNJQZOMFLOVHBEF-KGLIPLIRSA-N
MW340.26 g/mol
LogP3.63
Rot. Bonds3

About tert-butyl (2S)-2-(3-bromophenyl)-2-[(2R)-pyrrolidin-2-yl]acetate

tert-butyl (2S)-2-(3-bromophenyl)-2-[(2R)-pyrrolidin-2-yl]acetate (PubChem CID 178194445) has the molecular formula C16H22BrNO2 and a molecular weight of 340.26 g/mol. Its IUPAC name is tert-butyl (2S)-2-(3-bromophenyl)-2-[(2R)-pyrrolidin-2-yl]acetate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(3-bromophenyl)-2-[(2R)-pyrrolidin-2-yl]acetate
PubChem CID178194445
Molecular FormulaC16H22BrNO2
Molecular Weight340.26 g/mol
Exact Mass339.08
IUPAC Nametert-butyl (2S)-2-(3-bromophenyl)-2-[(2R)-pyrrolidin-2-yl]acetate
SMILESCC(C)(C)OC(=O)[C@@H](c1cccc(Br)c1)[C@H]1CCCN1
InChIInChI=1S/C16H22BrNO2/c1-16(2,3)20-15(19)14(13-8-5-9-18-13)11-6-4-7-12(17)10-11/h4,6-7,10,13-14,18H,5,8-9H2,1-3H3/t13-,14+/m1/s1
InChIKeyNJQZOMFLOVHBEF-KGLIPLIRSA-N
XLogP3.63
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.26
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2S)-2-(3-chlorophenyl)-2-piperidin-2-ylacetate;hydrochloride
CID 45259428
methyl (2S)-2-(3-chlorophenyl)-2-[(2S)-piperidin-2-yl]acetate;hydrochloride
CID 45259420
tert-butyl (2S,3R)-2-amino-3-(3-bromophenyl)-3-hydroxypropanoate
CID 46900208
methyl 2-phenyl-2-piperidin-2-ylacetate
CID 4158
tert-butyl 1-[(3-bromophenyl)-hydroxymethyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 67285210
tert-butyl 2-[[(1S)-1-(3-bromophenyl)ethyl]amino]propanoate
CID 81375746
(2S)-2-(3-aminophenyl)-2-[(2S)-piperidin-2-yl]acetic acid
CID 10799703
4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-pyrrolidin-2-ylethyl]amino]benzoic acid
CID 69333324
tert-butyl (2R)-2-hydroxy-2-[(2R)-piperidin-2-yl]acetate
CID 86330307
1-(3-bromophenyl)-2-pyrrolidin-2-ylethanol
CID 79560834
1-(3-bromophenyl)-2-pyrrolidin-2-ylethanamine
CID 116936043
methyl (2R)-2-(4-tert-butylphenyl)-2-[(2R)-piperidin-2-yl]acetate
CID 52943877

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(3-bromophenyl)-2-[(2R)-pyrrolidin-2-yl]acetate?
The IUPAC name of tert-butyl (2S)-2-(3-bromophenyl)-2-[(2R)-pyrrolidin-2-yl]acetate (CID 178194445) is tert-butyl (2S)-2-(3-bromophenyl)-2-[(2R)-pyrrolidin-2-yl]acetate.
What is the SMILES notation for tert-butyl (2S)-2-(3-bromophenyl)-2-[(2R)-pyrrolidin-2-yl]acetate?
The canonical SMILES for tert-butyl (2S)-2-(3-bromophenyl)-2-[(2R)-pyrrolidin-2-yl]acetate is CC(C)(C)OC(=O)[C@@H](c1cccc(Br)c1)[C@H]1CCCN1.
What is the InChIKey of tert-butyl (2S)-2-(3-bromophenyl)-2-[(2R)-pyrrolidin-2-yl]acetate?
The InChIKey is NJQZOMFLOVHBEF-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H22BrNO2/c1-16(2,3)20-15(19)14(13-8-5-9-18-13)11-6-4-7-12(17)10-11/h4,6-7,10,13-14,18H,5,8-9H2,1-3H3/t13-,14+/m1/s1.
What are the key properties of tert-butyl (2S)-2-(3-bromophenyl)-2-[(2R)-pyrrolidin-2-yl]acetate?
tert-butyl (2S)-2-(3-bromophenyl)-2-[(2R)-pyrrolidin-2-yl]acetate has a molecular weight of 340.26 g/mol, XLogP of 3.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(3-bromophenyl)-2-[(2R)-pyrrolidin-2-yl]acetate is sourced from PubChem (CID 178194445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).