methyl 1-[amino-(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]cyclopropane-1-carboxylate

C13H14N2O4 — CID 116944414

IUPACmethyl 1-[amino-(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(C(N)c2ccc3oc(=O)[nH]c3c2)CC1
InChIInChI=1S/C13H14N2O4/c1-18-11(16)13(4-5-13)10(14)7-2-3-9-8(6-7)15-12(17)19-9/h2-3,6,10H,4-5,14H2,1H3,(H,15,17)
InChIKeyOPQISPQRHUAYHG-UHFFFAOYSA-N
MW262.26 g/mol
LogP1.07
Rot. Bonds3

About methyl 1-[amino-(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]cyclopropane-1-carboxylate

methyl 1-[amino-(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]cyclopropane-1-carboxylate (PubChem CID 116944414) has the molecular formula C13H14N2O4 and a molecular weight of 262.26 g/mol. Its IUPAC name is methyl 1-[amino-(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[amino-(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]cyclopropane-1-carboxylate
PubChem CID116944414
Molecular FormulaC13H14N2O4
Molecular Weight262.26 g/mol
Exact Mass262.10
IUPAC Namemethyl 1-[amino-(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(C(N)c2ccc3oc(=O)[nH]c3c2)CC1
InChIInChI=1S/C13H14N2O4/c1-18-11(16)13(4-5-13)10(14)7-2-3-9-8(6-7)15-12(17)19-9/h2-3,6,10H,4-5,14H2,1H3,(H,15,17)
InChIKeyOPQISPQRHUAYHG-UHFFFAOYSA-N
XLogP1.07
TPSA98.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[amino-(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]butanoate
CID 116946022
methyl 1-[amino(1,3-benzodioxol-5-yl)methyl]cyclobutane-1-carboxylate
CID 116944302
5-[amino(dimethylamino)methyl]-3H-1,3-benzoxazol-2-one
CID 116909138
5-[bromo(methylamino)methyl]-3H-1,3-benzoxazol-2-one
CID 116961970
5-[1-(dimethylamino)-2-hydroxyethyl]-3H-1,3-benzoxazol-2-one
CID 116857298
5-[amino-(4-aminophenyl)methyl]-3H-1,3-benzoxazol-2-one
CID 116936812
(2-oxo-3H-1,3-benzoxazol-5-yl) acetate
CID 175493063
5-(1,3-diamino-2-methylpropyl)-3H-1,3-benzoxazol-2-one
CID 116933145
5-[3-hydroxy-1-(methylamino)propyl]-3H-1,3-benzoxazol-2-one
CID 116952874
5-[1-(dimethylamino)-4-oxopentyl]-3H-1,3-benzoxazol-2-one
CID 116910669
(2R)-2-amino-N-(2-oxo-3H-1,3-benzoxazol-5-yl)propanamide
CID 78972326
5-(1,3-diamino-3-methylbutyl)-3H-1,3-benzoxazol-2-one
CID 116933612

Frequently Asked Questions

What is the IUPAC name of methyl 1-[amino-(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]cyclopropane-1-carboxylate?
The IUPAC name of methyl 1-[amino-(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]cyclopropane-1-carboxylate (CID 116944414) is methyl 1-[amino-(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 1-[amino-(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]cyclopropane-1-carboxylate?
The canonical SMILES for methyl 1-[amino-(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]cyclopropane-1-carboxylate is COC(=O)C1(C(N)c2ccc3oc(=O)[nH]c3c2)CC1.
What is the InChIKey of methyl 1-[amino-(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]cyclopropane-1-carboxylate?
The InChIKey is OPQISPQRHUAYHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4/c1-18-11(16)13(4-5-13)10(14)7-2-3-9-8(6-7)15-12(17)19-9/h2-3,6,10H,4-5,14H2,1H3,(H,15,17).
What are the key properties of methyl 1-[amino-(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]cyclopropane-1-carboxylate?
methyl 1-[amino-(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]cyclopropane-1-carboxylate has a molecular weight of 262.26 g/mol, XLogP of 1.07, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[amino-(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 116944414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).