methyl 2-(3-bromoanilino)-2-(5-methyloxolan-2-yl)acetate

C14H18BrNO3 — CID 82837834

IUPACmethyl 2-(3-bromoanilino)-2-(5-methyloxolan-2-yl)acetate
SMILESCOC(=O)C(Nc1cccc(Br)c1)C1CCC(C)O1
InChIInChI=1S/C14H18BrNO3/c1-9-6-7-12(19-9)13(14(17)18-2)16-11-5-3-4-10(15)8-11/h3-5,8-9,12-13,16H,6-7H2,1-2H3
InChIKeyGKEWCPOEZKGPLP-UHFFFAOYSA-N
MW328.21 g/mol
LogP2.97
Rot. Bonds4

About methyl 2-(3-bromoanilino)-2-(5-methyloxolan-2-yl)acetate

methyl 2-(3-bromoanilino)-2-(5-methyloxolan-2-yl)acetate (PubChem CID 82837834) has the molecular formula C14H18BrNO3 and a molecular weight of 328.21 g/mol. Its IUPAC name is methyl 2-(3-bromoanilino)-2-(5-methyloxolan-2-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(3-bromoanilino)-2-(5-methyloxolan-2-yl)acetate
PubChem CID82837834
Molecular FormulaC14H18BrNO3
Molecular Weight328.21 g/mol
Exact Mass327.05
IUPAC Namemethyl 2-(3-bromoanilino)-2-(5-methyloxolan-2-yl)acetate
SMILESCOC(=O)C(Nc1cccc(Br)c1)C1CCC(C)O1
InChIInChI=1S/C14H18BrNO3/c1-9-6-7-12(19-9)13(14(17)18-2)16-11-5-3-4-10(15)8-11/h3-5,8-9,12-13,16H,6-7H2,1-2H3
InChIKeyGKEWCPOEZKGPLP-UHFFFAOYSA-N
XLogP2.97
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-bromoanilino)-2-(5-methyloxolan-2-yl)acetamide
CID 82837995
methyl 2-(3-chloroanilino)-2-(5-methyloxolan-2-yl)acetate
CID 82837161
ethyl 2-(3-methoxyanilino)-2-(5-methyloxolan-2-yl)acetate
CID 82840137
2-(3-methoxyanilino)-2-(5-methyloxolan-2-yl)acetic acid
CID 82838074
2-(3-bromo-4-chloroanilino)-2-(5-methyloxolan-2-yl)acetamide
CID 82837092
2-(3-bromoanilino)-2-cyclopentylacetamide
CID 62069844
2-(3-fluoro-5-methylanilino)-2-(5-methyloxolan-2-yl)acetic acid
CID 82838300
methyl (2R)-3-(3-bromoanilino)-2-cyclopentyl-3-oxopropanoate
CID 1331267
methyl 2-(5-methyloxolan-2-yl)-2-(prop-2-ynylamino)acetate
CID 82838186
methyl 2-(butan-2-ylamino)-2-(5-methyloxolan-2-yl)acetate
CID 82837837
methyl 2-(3-bromoanilino)hexanoate
CID 61351760
2-(3-methoxyanilino)-2-(5-methyloxolan-2-yl)acetonitrile
CID 82838217

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-bromoanilino)-2-(5-methyloxolan-2-yl)acetate?
The IUPAC name of methyl 2-(3-bromoanilino)-2-(5-methyloxolan-2-yl)acetate (CID 82837834) is methyl 2-(3-bromoanilino)-2-(5-methyloxolan-2-yl)acetate.
What is the SMILES notation for methyl 2-(3-bromoanilino)-2-(5-methyloxolan-2-yl)acetate?
The canonical SMILES for methyl 2-(3-bromoanilino)-2-(5-methyloxolan-2-yl)acetate is COC(=O)C(Nc1cccc(Br)c1)C1CCC(C)O1.
What is the InChIKey of methyl 2-(3-bromoanilino)-2-(5-methyloxolan-2-yl)acetate?
The InChIKey is GKEWCPOEZKGPLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO3/c1-9-6-7-12(19-9)13(14(17)18-2)16-11-5-3-4-10(15)8-11/h3-5,8-9,12-13,16H,6-7H2,1-2H3.
What are the key properties of methyl 2-(3-bromoanilino)-2-(5-methyloxolan-2-yl)acetate?
methyl 2-(3-bromoanilino)-2-(5-methyloxolan-2-yl)acetate has a molecular weight of 328.21 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-bromoanilino)-2-(5-methyloxolan-2-yl)acetate is sourced from PubChem (CID 82837834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).