ethyl 2-(3-bromophenyl)-2-(oxolan-2-ylmethylamino)propanoate

C16H22BrNO3 — CID 60993481

IUPACethyl 2-(3-bromophenyl)-2-(oxolan-2-ylmethylamino)propanoate
SMILESCCOC(=O)C(C)(NCC1CCCO1)c1cccc(Br)c1
InChIInChI=1S/C16H22BrNO3/c1-3-20-15(19)16(2,12-6-4-7-13(17)10-12)18-11-14-8-5-9-21-14/h4,6-7,10,14,18H,3,5,8-9,11H2,1-2H3
InChIKeyXCGFVBHERBPZFE-UHFFFAOYSA-N
MW356.26 g/mol
LogP3.00
Rot. Bonds6

About ethyl 2-(3-bromophenyl)-2-(oxolan-2-ylmethylamino)propanoate

ethyl 2-(3-bromophenyl)-2-(oxolan-2-ylmethylamino)propanoate (PubChem CID 60993481) has the molecular formula C16H22BrNO3 and a molecular weight of 356.26 g/mol. Its IUPAC name is ethyl 2-(3-bromophenyl)-2-(oxolan-2-ylmethylamino)propanoate.

Molecular Properties

Compound Nameethyl 2-(3-bromophenyl)-2-(oxolan-2-ylmethylamino)propanoate
PubChem CID60993481
Molecular FormulaC16H22BrNO3
Molecular Weight356.26 g/mol
Exact Mass355.08
IUPAC Nameethyl 2-(3-bromophenyl)-2-(oxolan-2-ylmethylamino)propanoate
SMILESCCOC(=O)C(C)(NCC1CCCO1)c1cccc(Br)c1
InChIInChI=1S/C16H22BrNO3/c1-3-20-15(19)16(2,12-6-4-7-13(17)10-12)18-11-14-8-5-9-21-14/h4,6-7,10,14,18H,3,5,8-9,11H2,1-2H3
InChIKeyXCGFVBHERBPZFE-UHFFFAOYSA-N
XLogP3.00
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.26
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(2-bromophenyl)-2-(oxolan-2-ylmethylamino)propanoate
CID 60993773
methyl 2-(3-hydroxyphenyl)-2-(oxolan-2-ylmethylamino)propanoate
CID 60993337
ethyl 2-(2-chlorophenyl)-2-(oxolan-2-ylmethylamino)propanoate
CID 60993340
ethyl 2-(3-bromophenyl)-2-(prop-2-ynylamino)propanoate
CID 62367212
2-(4-bromo-2-fluorophenyl)-2-(oxolan-2-ylmethylamino)propanoic acid
CID 82966847
2-(4-ethoxyphenyl)-2-(oxolan-2-ylmethylamino)propanamide
CID 60997144
methyl 2-(3-bromophenyl)-2-(ethylamino)propanoate
CID 60788201
2-(4-ethylphenyl)-2-(oxolan-2-ylmethylamino)propanamide
CID 60996868
methyl 2-(2-methoxyphenyl)-2-(oxolan-2-ylmethylamino)propanoate
CID 60994624
ethyl 2-(ethylamino)-2-(3-methylphenyl)propanoate
CID 61309873
3-bromo-N-(oxolan-2-ylmethyl)aniline
CID 43179930
ethyl 2-methyl-2-(oxolan-2-ylmethylamino)heptanoate
CID 80557990

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-bromophenyl)-2-(oxolan-2-ylmethylamino)propanoate?
The IUPAC name of ethyl 2-(3-bromophenyl)-2-(oxolan-2-ylmethylamino)propanoate (CID 60993481) is ethyl 2-(3-bromophenyl)-2-(oxolan-2-ylmethylamino)propanoate.
What is the SMILES notation for ethyl 2-(3-bromophenyl)-2-(oxolan-2-ylmethylamino)propanoate?
The canonical SMILES for ethyl 2-(3-bromophenyl)-2-(oxolan-2-ylmethylamino)propanoate is CCOC(=O)C(C)(NCC1CCCO1)c1cccc(Br)c1.
What is the InChIKey of ethyl 2-(3-bromophenyl)-2-(oxolan-2-ylmethylamino)propanoate?
The InChIKey is XCGFVBHERBPZFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO3/c1-3-20-15(19)16(2,12-6-4-7-13(17)10-12)18-11-14-8-5-9-21-14/h4,6-7,10,14,18H,3,5,8-9,11H2,1-2H3.
What are the key properties of ethyl 2-(3-bromophenyl)-2-(oxolan-2-ylmethylamino)propanoate?
ethyl 2-(3-bromophenyl)-2-(oxolan-2-ylmethylamino)propanoate has a molecular weight of 356.26 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-bromophenyl)-2-(oxolan-2-ylmethylamino)propanoate is sourced from PubChem (CID 60993481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).