(5-methyloxolan-2-yl)methyl 5-amino-2-bromobenzoate

C13H16BrNO3 — CID 103137017

IUPAC(5-methyloxolan-2-yl)methyl 5-amino-2-bromobenzoate
SMILESCC1CCC(COC(=O)c2cc(N)ccc2Br)O1
InChIInChI=1S/C13H16BrNO3/c1-8-2-4-10(18-8)7-17-13(16)11-6-9(15)3-5-12(11)14/h3,5-6,8,10H,2,4,7,15H2,1H3
InChIKeyKVQMVILKGUZIDX-UHFFFAOYSA-N
MW314.18 g/mol
LogP2.76
Rot. Bonds3

About (5-methyloxolan-2-yl)methyl 5-amino-2-bromobenzoate

(5-methyloxolan-2-yl)methyl 5-amino-2-bromobenzoate (PubChem CID 103137017) has the molecular formula C13H16BrNO3 and a molecular weight of 314.18 g/mol. Its IUPAC name is (5-methyloxolan-2-yl)methyl 5-amino-2-bromobenzoate.

Molecular Properties

Compound Name(5-methyloxolan-2-yl)methyl 5-amino-2-bromobenzoate
PubChem CID103137017
Molecular FormulaC13H16BrNO3
Molecular Weight314.18 g/mol
Exact Mass313.03
IUPAC Name(5-methyloxolan-2-yl)methyl 5-amino-2-bromobenzoate
SMILESCC1CCC(COC(=O)c2cc(N)ccc2Br)O1
InChIInChI=1S/C13H16BrNO3/c1-8-2-4-10(18-8)7-17-13(16)11-6-9(15)3-5-12(11)14/h3,5-6,8,10H,2,4,7,15H2,1H3
InChIKeyKVQMVILKGUZIDX-UHFFFAOYSA-N
XLogP2.76
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5-methyloxolan-2-yl)methyl 2-(4-aminophenyl)acetate
CID 103136975
(5-methyloxolan-2-yl)methyl 4-amino-1-cyclopropylpyrrole-2-carboxylate
CID 103137013
3-fluoro-4-[(5-methyloxolan-2-yl)methoxy]aniline
CID 103132575
(5-methyloxolan-2-yl)methyl 2-amino-6-methylbenzoate
CID 103136986
4-methyl-3-[(5-methyloxolan-2-yl)methoxy]aniline
CID 103132582
(5-methyloxolan-2-yl)methyl 3-(3-aminophenyl)propanoate
CID 103137050
(5-methyloxolan-2-yl)methyl 3-amino-4-ethoxybenzoate
CID 103136966
5-bromo-2-[(5-methyloxolan-2-yl)methoxy]benzoic acid
CID 103134531
2,3-dihydroxypropyl 5-amino-2-bromobenzoate
CID 82850096
2-propoxyethyl 5-amino-2-bromobenzoate
CID 63686907
2-[(2-bromo-5-fluorophenoxy)methyl]-5-methyloxolane
CID 103134451
2-bromo-5-[(5-methyloxolan-2-yl)methoxy]benzaldehyde
CID 103134514

Frequently Asked Questions

What is the IUPAC name of (5-methyloxolan-2-yl)methyl 5-amino-2-bromobenzoate?
The IUPAC name of (5-methyloxolan-2-yl)methyl 5-amino-2-bromobenzoate (CID 103137017) is (5-methyloxolan-2-yl)methyl 5-amino-2-bromobenzoate.
What is the SMILES notation for (5-methyloxolan-2-yl)methyl 5-amino-2-bromobenzoate?
The canonical SMILES for (5-methyloxolan-2-yl)methyl 5-amino-2-bromobenzoate is CC1CCC(COC(=O)c2cc(N)ccc2Br)O1.
What is the InChIKey of (5-methyloxolan-2-yl)methyl 5-amino-2-bromobenzoate?
The InChIKey is KVQMVILKGUZIDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO3/c1-8-2-4-10(18-8)7-17-13(16)11-6-9(15)3-5-12(11)14/h3,5-6,8,10H,2,4,7,15H2,1H3.
What are the key properties of (5-methyloxolan-2-yl)methyl 5-amino-2-bromobenzoate?
(5-methyloxolan-2-yl)methyl 5-amino-2-bromobenzoate has a molecular weight of 314.18 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyloxolan-2-yl)methyl 5-amino-2-bromobenzoate is sourced from PubChem (CID 103137017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).