methyl 3-(1,3-benzoxazol-2-ylamino)propanoate

C11H12N2O3 — CID 47277708

IUPACmethyl 3-(1,3-benzoxazol-2-ylamino)propanoate
SMILESCOC(=O)CCNc1nc2ccccc2o1
InChIInChI=1S/C11H12N2O3/c1-15-10(14)6-7-12-11-13-8-4-2-3-5-9(8)16-11/h2-5H,6-7H2,1H3,(H,12,13)
InChIKeyDAJLYVDAFQOOOP-UHFFFAOYSA-N
MW220.23 g/mol
LogP1.80
Rot. Bonds4

About methyl 3-(1,3-benzoxazol-2-ylamino)propanoate

methyl 3-(1,3-benzoxazol-2-ylamino)propanoate (PubChem CID 47277708) has the molecular formula C11H12N2O3 and a molecular weight of 220.23 g/mol. Its IUPAC name is methyl 3-(1,3-benzoxazol-2-ylamino)propanoate.

Molecular Properties

Compound Namemethyl 3-(1,3-benzoxazol-2-ylamino)propanoate
PubChem CID47277708
Molecular FormulaC11H12N2O3
Molecular Weight220.23 g/mol
Exact Mass220.08
IUPAC Namemethyl 3-(1,3-benzoxazol-2-ylamino)propanoate
SMILESCOC(=O)CCNc1nc2ccccc2o1
InChIInChI=1S/C11H12N2O3/c1-15-10(14)6-7-12-11-13-8-4-2-3-5-9(8)16-11/h2-5H,6-7H2,1H3,(H,12,13)
InChIKeyDAJLYVDAFQOOOP-UHFFFAOYSA-N
XLogP1.80
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.23
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1,3-benzoxazol-2-ylamino)-N,N-dimethylpropanamide
CID 47281823
3-(1,3-benzoxazol-2-ylamino)-N,N-diethylpropanamide
CID 47283189
3-(1,3-benzoxazol-2-ylamino)-2-methoxypropanoic acid
CID 106108341
methyl 3-(1,3-benzoxazol-2-ylamino)-2-methylpropanoate
CID 67445136
4-(1,3-benzoxazol-2-ylamino)-2,2-dimethylbutanoic acid
CID 114285537
N-propyl-1,3-benzoxazol-2-amine
CID 584386
methyl 4-[4-(1,3-benzoxazol-2-ylamino)phenoxy]butanoate
CID 133302692
methyl 3-(1,2,4-benzotriazin-3-ylamino)propanoate
CID 103204118
2-(1,3-benzoxazol-2-ylamino)-N,N-dimethylacetamide
CID 60707856
2-(1,3-benzoxazol-2-ylamino)-N-tert-butylacetamide
CID 36581358
1-(1,3-benzoxazol-2-ylamino)-2-methylpropan-2-ol
CID 63118851
N-(2-chloropropyl)-1,3-benzoxazol-2-amine
CID 65027470

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1,3-benzoxazol-2-ylamino)propanoate?
The IUPAC name of methyl 3-(1,3-benzoxazol-2-ylamino)propanoate (CID 47277708) is methyl 3-(1,3-benzoxazol-2-ylamino)propanoate.
What is the SMILES notation for methyl 3-(1,3-benzoxazol-2-ylamino)propanoate?
The canonical SMILES for methyl 3-(1,3-benzoxazol-2-ylamino)propanoate is COC(=O)CCNc1nc2ccccc2o1.
What is the InChIKey of methyl 3-(1,3-benzoxazol-2-ylamino)propanoate?
The InChIKey is DAJLYVDAFQOOOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O3/c1-15-10(14)6-7-12-11-13-8-4-2-3-5-9(8)16-11/h2-5H,6-7H2,1H3,(H,12,13).
What are the key properties of methyl 3-(1,3-benzoxazol-2-ylamino)propanoate?
methyl 3-(1,3-benzoxazol-2-ylamino)propanoate has a molecular weight of 220.23 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1,3-benzoxazol-2-ylamino)propanoate is sourced from PubChem (CID 47277708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).