2-(3-bromophenoxy)ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C16H22BrNO5 — CID 8734567

IUPAC2-(3-bromophenoxy)ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCC(C)(C)OC(=O)NCCC(=O)OCCOc1cccc(Br)c1
InChIInChI=1S/C16H22BrNO5/c1-16(2,3)23-15(20)18-8-7-14(19)22-10-9-21-13-6-4-5-12(17)11-13/h4-6,11H,7-10H2,1-3H3,(H,18,20)
InChIKeyZJPHJNOWSSKVKQ-UHFFFAOYSA-N
MW388.26 g/mol
LogP3.29
Rot. Bonds7

About 2-(3-bromophenoxy)ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

2-(3-bromophenoxy)ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 8734567) has the molecular formula C16H22BrNO5 and a molecular weight of 388.26 g/mol. Its IUPAC name is 2-(3-bromophenoxy)ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Name2-(3-bromophenoxy)ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID8734567
Molecular FormulaC16H22BrNO5
Molecular Weight388.26 g/mol
Exact Mass387.07
IUPAC Name2-(3-bromophenoxy)ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCC(C)(C)OC(=O)NCCC(=O)OCCOc1cccc(Br)c1
InChIInChI=1S/C16H22BrNO5/c1-16(2,3)23-15(20)18-8-7-14(19)22-10-9-21-13-6-4-5-12(17)11-13/h4-6,11H,7-10H2,1-3H3,(H,18,20)
InChIKeyZJPHJNOWSSKVKQ-UHFFFAOYSA-N
XLogP3.29
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.26
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[3-(3-bromophenoxy)propyl]carbamate
CID 68922177
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CID 156819756
tert-butyl N-[2-(3-tert-butylphenoxy)ethyl]carbamate
CID 113100474
2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10837058
2-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]acetic acid
CID 164513589
2-(3-bromophenoxy)ethyl 2-[(4-bromobenzoyl)amino]acetate
CID 2407342
1-bromo-3-methoxybenzene;tert-butyl N-[2-[(E)-2-hydroxyprop-1-enoxy]ethyl]carbamate
CID 177204963
tert-butyl N-[2-(3-bromo-5-iodophenoxy)ethyl]carbamate
CID 175686769
N-(1-amino-2-methylpropan-2-yl)-3-(3-bromophenoxy)propanamide
CID 119522531
ethyl 2-[3-(3-bromophenoxy)propanoylamino]acetate
CID 54921404
tert-butyl N-[2-(3-nitrophenoxy)ethyl]carbamate
CID 21077618
(5-bromo-2-methoxyphenyl)methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 8735025

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenoxy)ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of 2-(3-bromophenoxy)ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 8734567) is 2-(3-bromophenoxy)ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for 2-(3-bromophenoxy)ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for 2-(3-bromophenoxy)ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CC(C)(C)OC(=O)NCCC(=O)OCCOc1cccc(Br)c1.
What is the InChIKey of 2-(3-bromophenoxy)ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is ZJPHJNOWSSKVKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO5/c1-16(2,3)23-15(20)18-8-7-14(19)22-10-9-21-13-6-4-5-12(17)11-13/h4-6,11H,7-10H2,1-3H3,(H,18,20).
What are the key properties of 2-(3-bromophenoxy)ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
2-(3-bromophenoxy)ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 388.26 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenoxy)ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 8734567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).