methyl 3-[[4-(1,3-benzoxazol-2-yl)phenyl]carbamoylamino]propanoate

C18H17N3O4 — CID 48764780

IUPACmethyl 3-[[4-(1,3-benzoxazol-2-yl)phenyl]carbamoylamino]propanoate
SMILESCOC(=O)CCNC(=O)Nc1ccc(-c2nc3ccccc3o2)cc1
InChIInChI=1S/C18H17N3O4/c1-24-16(22)10-11-19-18(23)20-13-8-6-12(7-9-13)17-21-14-4-2-3-5-15(14)25-17/h2-9H,10-11H2,1H3,(H2,19,20,23)
InChIKeyUBUZZDZJSXTGPC-UHFFFAOYSA-N
MW339.35 g/mol
LogP3.18
Rot. Bonds5

About methyl 3-[[4-(1,3-benzoxazol-2-yl)phenyl]carbamoylamino]propanoate

methyl 3-[[4-(1,3-benzoxazol-2-yl)phenyl]carbamoylamino]propanoate (PubChem CID 48764780) has the molecular formula C18H17N3O4 and a molecular weight of 339.35 g/mol. Its IUPAC name is methyl 3-[[4-(1,3-benzoxazol-2-yl)phenyl]carbamoylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[4-(1,3-benzoxazol-2-yl)phenyl]carbamoylamino]propanoate
PubChem CID48764780
Molecular FormulaC18H17N3O4
Molecular Weight339.35 g/mol
Exact Mass339.12
IUPAC Namemethyl 3-[[4-(1,3-benzoxazol-2-yl)phenyl]carbamoylamino]propanoate
SMILESCOC(=O)CCNC(=O)Nc1ccc(-c2nc3ccccc3o2)cc1
InChIInChI=1S/C18H17N3O4/c1-24-16(22)10-11-19-18(23)20-13-8-6-12(7-9-13)17-21-14-4-2-3-5-15(14)25-17/h2-9H,10-11H2,1H3,(H2,19,20,23)
InChIKeyUBUZZDZJSXTGPC-UHFFFAOYSA-N
XLogP3.18
TPSA93.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(1,3-benzoxazol-2-yl)phenyl]acetamide
CID 762785
1-[4-(1,3-benzoxazol-2-yl)phenyl]-3-[2-(tetrazol-2-yl)ethyl]urea
CID 122145827
N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-(2-methoxyphenyl)acetamide
CID 1331218
N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-methylbutanamide
CID 2966077
5-[4-(1,3-benzoxazol-2-yl)anilino]-5-oxopentanoic acid
CID 763458
methyl 3-(1,3-benzoxazol-2-ylamino)propanoate
CID 47277708
N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-(3,4,5-trimethoxyphenyl)acetamide
CID 24599401
N-[[4-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-methylpropanamide
CID 17099655
N-[4-(1,3-benzoxazol-2-yl)phenyl]-3,4-dimethoxybenzamide
CID 1114221
N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-(2,6-dimethylphenoxy)acetamide
CID 1026063
S-[[4-(1,3-benzoxazol-2-yl)phenyl]carbamoylamino] 4-methylbenzenecarbothioate
CID 22301509
(2S)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-phenoxypropanamide
CID 1098892

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-(1,3-benzoxazol-2-yl)phenyl]carbamoylamino]propanoate?
The IUPAC name of methyl 3-[[4-(1,3-benzoxazol-2-yl)phenyl]carbamoylamino]propanoate (CID 48764780) is methyl 3-[[4-(1,3-benzoxazol-2-yl)phenyl]carbamoylamino]propanoate.
What is the SMILES notation for methyl 3-[[4-(1,3-benzoxazol-2-yl)phenyl]carbamoylamino]propanoate?
The canonical SMILES for methyl 3-[[4-(1,3-benzoxazol-2-yl)phenyl]carbamoylamino]propanoate is COC(=O)CCNC(=O)Nc1ccc(-c2nc3ccccc3o2)cc1.
What is the InChIKey of methyl 3-[[4-(1,3-benzoxazol-2-yl)phenyl]carbamoylamino]propanoate?
The InChIKey is UBUZZDZJSXTGPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4/c1-24-16(22)10-11-19-18(23)20-13-8-6-12(7-9-13)17-21-14-4-2-3-5-15(14)25-17/h2-9H,10-11H2,1H3,(H2,19,20,23).
What are the key properties of methyl 3-[[4-(1,3-benzoxazol-2-yl)phenyl]carbamoylamino]propanoate?
methyl 3-[[4-(1,3-benzoxazol-2-yl)phenyl]carbamoylamino]propanoate has a molecular weight of 339.35 g/mol, XLogP of 3.18, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-(1,3-benzoxazol-2-yl)phenyl]carbamoylamino]propanoate is sourced from PubChem (CID 48764780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).