methyl 2-(4-amino-2-chlorophenyl)-2-(1,3-benzoxazol-5-yl)acetate

C16H13ClN2O3 — CID 91051288

IUPACmethyl 2-(4-amino-2-chlorophenyl)-2-(1,3-benzoxazol-5-yl)acetate
SMILESCOC(=O)C(c1ccc2ocnc2c1)c1ccc(N)cc1Cl
InChIInChI=1S/C16H13ClN2O3/c1-21-16(20)15(11-4-3-10(18)7-12(11)17)9-2-5-14-13(6-9)19-8-22-14/h2-8,15H,18H2,1H3
InChIKeyYNFUEHISZJURLX-UHFFFAOYSA-N
MW316.74 g/mol
LogP3.37
Rot. Bonds3

About methyl 2-(4-amino-2-chlorophenyl)-2-(1,3-benzoxazol-5-yl)acetate

methyl 2-(4-amino-2-chlorophenyl)-2-(1,3-benzoxazol-5-yl)acetate (PubChem CID 91051288) has the molecular formula C16H13ClN2O3 and a molecular weight of 316.74 g/mol. Its IUPAC name is methyl 2-(4-amino-2-chlorophenyl)-2-(1,3-benzoxazol-5-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(4-amino-2-chlorophenyl)-2-(1,3-benzoxazol-5-yl)acetate
PubChem CID91051288
Molecular FormulaC16H13ClN2O3
Molecular Weight316.74 g/mol
Exact Mass316.06
IUPAC Namemethyl 2-(4-amino-2-chlorophenyl)-2-(1,3-benzoxazol-5-yl)acetate
SMILESCOC(=O)C(c1ccc2ocnc2c1)c1ccc(N)cc1Cl
InChIInChI=1S/C16H13ClN2O3/c1-21-16(20)15(11-4-3-10(18)7-12(11)17)9-2-5-14-13(6-9)19-8-22-14/h2-8,15H,18H2,1H3
InChIKeyYNFUEHISZJURLX-UHFFFAOYSA-N
XLogP3.37
TPSA78.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.74
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(1,3-benzoxazol-5-yloxy)-3-chloroaniline
CID 157046912
methyl 2-(4-chlorophenyl)-2-(5-methyl-1,3-oxazol-4-yl)acetate
CID 70413530
1-amino-1-(1,3-benzoxazol-6-yl)propan-2-one
CID 116859715
4-amino-1-(1,3-benzoxazol-5-yl)butane-1,2-diol
CID 171881431
2-(1,3-benzoxazol-5-yl)-2-[4-[3-(2,4-dichlorophenyl)prop-2-enoylamino]-2-fluorophenyl]acetic acid
CID 91251589
methyl 2-(1,3-benzoxazol-6-yl)-2-pyrrolidin-1-ylacetate
CID 116860541
methyl (2S)-2-amino-3-(4-amino-2-chlorophenyl)propanoate
CID 171238434
methyl 2-[1,3-benzoxazol-6-yl(methylamino)methyl]butanoate
CID 116960423
methyl (2R)-2-amino-2-(4-bromo-2-chlorophenyl)acetate;hydrochloride
CID 162344269
1,3-benzoxazol-5-yl 2-(2,4-dichlorophenoxy)propanoate
CID 110494316
methyl (2R)-2-amino-2-(3,4-dichlorophenyl)acetate;hydrochloride
CID 155903191
methyl N-[2-(1,3-benzoxazol-5-yl)ethyl]carbamate
CID 110707385

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-amino-2-chlorophenyl)-2-(1,3-benzoxazol-5-yl)acetate?
The IUPAC name of methyl 2-(4-amino-2-chlorophenyl)-2-(1,3-benzoxazol-5-yl)acetate (CID 91051288) is methyl 2-(4-amino-2-chlorophenyl)-2-(1,3-benzoxazol-5-yl)acetate.
What is the SMILES notation for methyl 2-(4-amino-2-chlorophenyl)-2-(1,3-benzoxazol-5-yl)acetate?
The canonical SMILES for methyl 2-(4-amino-2-chlorophenyl)-2-(1,3-benzoxazol-5-yl)acetate is COC(=O)C(c1ccc2ocnc2c1)c1ccc(N)cc1Cl.
What is the InChIKey of methyl 2-(4-amino-2-chlorophenyl)-2-(1,3-benzoxazol-5-yl)acetate?
The InChIKey is YNFUEHISZJURLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O3/c1-21-16(20)15(11-4-3-10(18)7-12(11)17)9-2-5-14-13(6-9)19-8-22-14/h2-8,15H,18H2,1H3.
What are the key properties of methyl 2-(4-amino-2-chlorophenyl)-2-(1,3-benzoxazol-5-yl)acetate?
methyl 2-(4-amino-2-chlorophenyl)-2-(1,3-benzoxazol-5-yl)acetate has a molecular weight of 316.74 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-amino-2-chlorophenyl)-2-(1,3-benzoxazol-5-yl)acetate is sourced from PubChem (CID 91051288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).