ethyl 2-(3-bromo-4-methoxyphenyl)-2-[[(2S)-oxolane-2-carbonyl]amino]acetate

C16H20BrNO5 — CID 126803185

IUPACethyl 2-(3-bromo-4-methoxyphenyl)-2-[[(2S)-oxolane-2-carbonyl]amino]acetate
SMILESCCOC(=O)C(NC(=O)[C@@H]1CCCO1)c1ccc(OC)c(Br)c1
InChIInChI=1S/C16H20BrNO5/c1-3-22-16(20)14(18-15(19)13-5-4-8-23-13)10-6-7-12(21-2)11(17)9-10/h6-7,9,13-14H,3-5,8H2,1-2H3,(H,18,19)/t13-,14?/m0/s1
InChIKeyBNBWHTAWOVIXQI-LSLKUGRBSA-N
MW386.24 g/mol
LogP2.36
Rot. Bonds6

About ethyl 2-(3-bromo-4-methoxyphenyl)-2-[[(2S)-oxolane-2-carbonyl]amino]acetate

ethyl 2-(3-bromo-4-methoxyphenyl)-2-[[(2S)-oxolane-2-carbonyl]amino]acetate (PubChem CID 126803185) has the molecular formula C16H20BrNO5 and a molecular weight of 386.24 g/mol. Its IUPAC name is ethyl 2-(3-bromo-4-methoxyphenyl)-2-[[(2S)-oxolane-2-carbonyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-(3-bromo-4-methoxyphenyl)-2-[[(2S)-oxolane-2-carbonyl]amino]acetate
PubChem CID126803185
Molecular FormulaC16H20BrNO5
Molecular Weight386.24 g/mol
Exact Mass385.05
IUPAC Nameethyl 2-(3-bromo-4-methoxyphenyl)-2-[[(2S)-oxolane-2-carbonyl]amino]acetate
SMILESCCOC(=O)C(NC(=O)[C@@H]1CCCO1)c1ccc(OC)c(Br)c1
InChIInChI=1S/C16H20BrNO5/c1-3-22-16(20)14(18-15(19)13-5-4-8-23-13)10-6-7-12(21-2)11(17)9-10/h6-7,9,13-14H,3-5,8H2,1-2H3,(H,18,19)/t13-,14?/m0/s1
InChIKeyBNBWHTAWOVIXQI-LSLKUGRBSA-N
XLogP2.36
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.24
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (3S)-3-(3,4-dimethoxyphenyl)-3-[[(2S)-oxolane-2-carbonyl]amino]propanoate
CID 94016796
N-[2-(3,4-dimethoxyphenyl)-3-methylbutyl]oxolane-2-carboxamide
CID 110314869
(2S)-N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]oxolane-2-carboxamide
CID 35412352
(2R)-N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]oxolane-2-carboxamide
CID 35412359
N-[1-(4-ethoxyphenyl)ethyl]oxolane-2-carboxamide
CID 17173548
ethyl N-[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]carbamate
CID 8962788
ethyl N-[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]carbamate
CID 8962784
ethyl 3-(3-bromo-4-methoxyphenyl)-2-fluoro-3-hydroxypropanoate
CID 79366831
(2R)-N-[(1S)-1-(4-ethoxyphenyl)-2-methoxyethyl]oxolane-2-carboxamide
CID 124881098
2-(3-bromo-4-methoxyphenyl)-2-(cyclopropylmethylamino)acetamide
CID 54916019
ethyl N-[2-methoxy-4-(oxolane-2-carbonylamino)phenyl]carbamate
CID 5305676
1-(3-bromo-4-methoxyphenyl)-3-(oxolan-2-yl)-N-propylpropan-1-amine
CID 65156181

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-bromo-4-methoxyphenyl)-2-[[(2S)-oxolane-2-carbonyl]amino]acetate?
The IUPAC name of ethyl 2-(3-bromo-4-methoxyphenyl)-2-[[(2S)-oxolane-2-carbonyl]amino]acetate (CID 126803185) is ethyl 2-(3-bromo-4-methoxyphenyl)-2-[[(2S)-oxolane-2-carbonyl]amino]acetate.
What is the SMILES notation for ethyl 2-(3-bromo-4-methoxyphenyl)-2-[[(2S)-oxolane-2-carbonyl]amino]acetate?
The canonical SMILES for ethyl 2-(3-bromo-4-methoxyphenyl)-2-[[(2S)-oxolane-2-carbonyl]amino]acetate is CCOC(=O)C(NC(=O)[C@@H]1CCCO1)c1ccc(OC)c(Br)c1.
What is the InChIKey of ethyl 2-(3-bromo-4-methoxyphenyl)-2-[[(2S)-oxolane-2-carbonyl]amino]acetate?
The InChIKey is BNBWHTAWOVIXQI-LSLKUGRBSA-N. The full InChI is InChI=1S/C16H20BrNO5/c1-3-22-16(20)14(18-15(19)13-5-4-8-23-13)10-6-7-12(21-2)11(17)9-10/h6-7,9,13-14H,3-5,8H2,1-2H3,(H,18,19)/t13-,14?/m0/s1.
What are the key properties of ethyl 2-(3-bromo-4-methoxyphenyl)-2-[[(2S)-oxolane-2-carbonyl]amino]acetate?
ethyl 2-(3-bromo-4-methoxyphenyl)-2-[[(2S)-oxolane-2-carbonyl]amino]acetate has a molecular weight of 386.24 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-bromo-4-methoxyphenyl)-2-[[(2S)-oxolane-2-carbonyl]amino]acetate is sourced from PubChem (CID 126803185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).