1-[[(2-oxo-3H-1,3-benzoxazol-5-yl)methylamino]methyl]cyclopropane-1-carboxylic acid

C13H14N2O4 — CID 115242954

IUPAC1-[[(2-oxo-3H-1,3-benzoxazol-5-yl)methylamino]methyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(CNCc2ccc3oc(=O)[nH]c3c2)CC1
InChIInChI=1S/C13H14N2O4/c16-11(17)13(3-4-13)7-14-6-8-1-2-10-9(5-8)15-12(18)19-10/h1-2,5,14H,3-4,6-7H2,(H,15,18)(H,16,17)
InChIKeyDIGQBYYNQOYCJX-UHFFFAOYSA-N
MW262.26 g/mol
LogP1.08
Rot. Bonds5

About 1-[[(2-oxo-3H-1,3-benzoxazol-5-yl)methylamino]methyl]cyclopropane-1-carboxylic acid

1-[[(2-oxo-3H-1,3-benzoxazol-5-yl)methylamino]methyl]cyclopropane-1-carboxylic acid (PubChem CID 115242954) has the molecular formula C13H14N2O4 and a molecular weight of 262.26 g/mol. Its IUPAC name is 1-[[(2-oxo-3H-1,3-benzoxazol-5-yl)methylamino]methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(2-oxo-3H-1,3-benzoxazol-5-yl)methylamino]methyl]cyclopropane-1-carboxylic acid
PubChem CID115242954
Molecular FormulaC13H14N2O4
Molecular Weight262.26 g/mol
Exact Mass262.10
IUPAC Name1-[[(2-oxo-3H-1,3-benzoxazol-5-yl)methylamino]methyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(CNCc2ccc3oc(=O)[nH]c3c2)CC1
InChIInChI=1S/C13H14N2O4/c16-11(17)13(3-4-13)7-14-6-8-1-2-10-9(5-8)15-12(18)19-10/h1-2,5,14H,3-4,6-7H2,(H,15,18)(H,16,17)
InChIKeyDIGQBYYNQOYCJX-UHFFFAOYSA-N
XLogP1.08
TPSA95.33 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-[[(2-oxo-3H-1,3-benzoxazol-5-yl)methylamino]methyl]cyclopropane-1-carboxylic acid with MolForge

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Related Compounds

1-(aminomethyl)-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]cyclopropane-1-carboxamide
CID 115182711
5-[(2-aminoethylamino)methyl]-3H-1,3-benzoxazol-2-one
CID 115195344
5-[(sulfanylmethylamino)methyl]-3H-1,3-benzoxazol-2-one
CID 115227979
1-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]-3-phenylurea
CID 110775568
1-[[(2-methyl-1,3-benzoxazol-5-yl)methylamino]methyl]cyclopropane-1-carboxylic acid
CID 115242952
5-[2-[[1-(hydroxymethyl)cyclopropyl]methylamino]ethyl]-3H-1,3-benzoxazol-2-one
CID 115243683
5-(hydrazinylmethyl)-3H-1,3-benzoxazol-2-one
CID 116932358
N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]cyclopropanecarboxamide
CID 110786705
N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]-2-phenylacetamide
CID 110786737
4-oxo-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)methylamino]butanoic acid
CID 82501414
3-oxo-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]butanamide
CID 115176424
3-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]oxetane-3-carboxylic acid
CID 116930147

Frequently Asked Questions

What is the IUPAC name of 1-[[(2-oxo-3H-1,3-benzoxazol-5-yl)methylamino]methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[(2-oxo-3H-1,3-benzoxazol-5-yl)methylamino]methyl]cyclopropane-1-carboxylic acid (CID 115242954) is 1-[[(2-oxo-3H-1,3-benzoxazol-5-yl)methylamino]methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[(2-oxo-3H-1,3-benzoxazol-5-yl)methylamino]methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[(2-oxo-3H-1,3-benzoxazol-5-yl)methylamino]methyl]cyclopropane-1-carboxylic acid is O=C(O)C1(CNCc2ccc3oc(=O)[nH]c3c2)CC1.
What is the InChIKey of 1-[[(2-oxo-3H-1,3-benzoxazol-5-yl)methylamino]methyl]cyclopropane-1-carboxylic acid?
The InChIKey is DIGQBYYNQOYCJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4/c16-11(17)13(3-4-13)7-14-6-8-1-2-10-9(5-8)15-12(18)19-10/h1-2,5,14H,3-4,6-7H2,(H,15,18)(H,16,17).
What are the key properties of 1-[[(2-oxo-3H-1,3-benzoxazol-5-yl)methylamino]methyl]cyclopropane-1-carboxylic acid?
1-[[(2-oxo-3H-1,3-benzoxazol-5-yl)methylamino]methyl]cyclopropane-1-carboxylic acid has a molecular weight of 262.26 g/mol, XLogP of 1.08, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2-oxo-3H-1,3-benzoxazol-5-yl)methylamino]methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 115242954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).