1-(aminomethyl)-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]cyclopropane-1-carboxamide

C13H15N3O3 — CID 115182711

IUPAC1-(aminomethyl)-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]cyclopropane-1-carboxamide
SMILESNCC1(C(=O)NCc2ccc3oc(=O)[nH]c3c2)CC1
InChIInChI=1S/C13H15N3O3/c14-7-13(3-4-13)11(17)15-6-8-1-2-10-9(5-8)16-12(18)19-10/h1-2,5H,3-4,6-7,14H2,(H,15,17)(H,16,18)
InChIKeyVFIVGLLAPNBTIA-UHFFFAOYSA-N
MW261.28 g/mol
LogP0.48
Rot. Bonds4

About 1-(aminomethyl)-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]cyclopropane-1-carboxamide

1-(aminomethyl)-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]cyclopropane-1-carboxamide (PubChem CID 115182711) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is 1-(aminomethyl)-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-(aminomethyl)-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]cyclopropane-1-carboxamide
PubChem CID115182711
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name1-(aminomethyl)-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]cyclopropane-1-carboxamide
SMILESNCC1(C(=O)NCc2ccc3oc(=O)[nH]c3c2)CC1
InChIInChI=1S/C13H15N3O3/c14-7-13(3-4-13)11(17)15-6-8-1-2-10-9(5-8)16-12(18)19-10/h1-2,5H,3-4,6-7,14H2,(H,15,17)(H,16,18)
InChIKeyVFIVGLLAPNBTIA-UHFFFAOYSA-N
XLogP0.48
TPSA101.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 50.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[(2-oxo-3H-1,3-benzoxazol-5-yl)methylamino]methyl]cyclopropane-1-carboxylic acid
CID 115242954
N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]cyclopropanecarboxamide
CID 110786705
5-[(2-aminoethylamino)methyl]-3H-1,3-benzoxazol-2-one
CID 115195344
3-oxo-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]butanamide
CID 115176424
5-(hydrazinylmethyl)-3H-1,3-benzoxazol-2-one
CID 116932358
1-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]-3-phenylurea
CID 110775568
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
2-ethyl-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]butanamide
CID 110786713
1-(aminomethyl)-N-[(4-fluorophenyl)methyl]cyclopropane-1-carboxamide
CID 80587002
N-benzyl-2-(2-oxo-3H-1,3-benzoxazol-5-yl)acetamide
CID 110773952
5-[(1-hydroxycyclopropyl)methyl]-3H-1,3-benzoxazol-2-one
CID 117293232

Frequently Asked Questions

What is the IUPAC name of 1-(aminomethyl)-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]cyclopropane-1-carboxamide?
The IUPAC name of 1-(aminomethyl)-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]cyclopropane-1-carboxamide (CID 115182711) is 1-(aminomethyl)-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-(aminomethyl)-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-(aminomethyl)-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]cyclopropane-1-carboxamide is NCC1(C(=O)NCc2ccc3oc(=O)[nH]c3c2)CC1.
What is the InChIKey of 1-(aminomethyl)-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]cyclopropane-1-carboxamide?
The InChIKey is VFIVGLLAPNBTIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c14-7-13(3-4-13)11(17)15-6-8-1-2-10-9(5-8)16-12(18)19-10/h1-2,5H,3-4,6-7,14H2,(H,15,17)(H,16,18).
What are the key properties of 1-(aminomethyl)-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]cyclopropane-1-carboxamide?
1-(aminomethyl)-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]cyclopropane-1-carboxamide has a molecular weight of 261.28 g/mol, XLogP of 0.48, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(aminomethyl)-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 115182711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).