1-[[[2-(1,2-benzoxazol-3-yl)acetyl]amino]methyl]cyclopropane-1-carboxylic acid

C14H14N2O4 — CID 115449783

IUPAC1-[[[2-(1,2-benzoxazol-3-yl)acetyl]amino]methyl]cyclopropane-1-carboxylic acid
SMILESO=C(Cc1noc2ccccc12)NCC1(C(=O)O)CC1
InChIInChI=1S/C14H14N2O4/c17-12(15-8-14(5-6-14)13(18)19)7-10-9-3-1-2-4-11(9)20-16-10/h1-4H,5-8H2,(H,15,17)(H,18,19)
InChIKeyXPWNCPSPEVRPQT-UHFFFAOYSA-N
MW274.28 g/mol
LogP1.35
Rot. Bonds5

About 1-[[[2-(1,2-benzoxazol-3-yl)acetyl]amino]methyl]cyclopropane-1-carboxylic acid

1-[[[2-(1,2-benzoxazol-3-yl)acetyl]amino]methyl]cyclopropane-1-carboxylic acid (PubChem CID 115449783) has the molecular formula C14H14N2O4 and a molecular weight of 274.28 g/mol. Its IUPAC name is 1-[[[2-(1,2-benzoxazol-3-yl)acetyl]amino]methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[[2-(1,2-benzoxazol-3-yl)acetyl]amino]methyl]cyclopropane-1-carboxylic acid
PubChem CID115449783
Molecular FormulaC14H14N2O4
Molecular Weight274.28 g/mol
Exact Mass274.10
IUPAC Name1-[[[2-(1,2-benzoxazol-3-yl)acetyl]amino]methyl]cyclopropane-1-carboxylic acid
SMILESO=C(Cc1noc2ccccc12)NCC1(C(=O)O)CC1
InChIInChI=1S/C14H14N2O4/c17-12(15-8-14(5-6-14)13(18)19)7-10-9-3-1-2-4-11(9)20-16-10/h1-4H,5-8H2,(H,15,17)(H,18,19)
InChIKeyXPWNCPSPEVRPQT-UHFFFAOYSA-N
XLogP1.35
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[[2-(1,2-benzoxazol-3-yl)acetyl]amino]methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[[2-(1,2-benzoxazol-3-yl)acetyl]amino]methyl]cyclopropane-1-carboxylic acid (CID 115449783) is 1-[[[2-(1,2-benzoxazol-3-yl)acetyl]amino]methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[[2-(1,2-benzoxazol-3-yl)acetyl]amino]methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[[2-(1,2-benzoxazol-3-yl)acetyl]amino]methyl]cyclopropane-1-carboxylic acid is O=C(Cc1noc2ccccc12)NCC1(C(=O)O)CC1.
What is the InChIKey of 1-[[[2-(1,2-benzoxazol-3-yl)acetyl]amino]methyl]cyclopropane-1-carboxylic acid?
The InChIKey is XPWNCPSPEVRPQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4/c17-12(15-8-14(5-6-14)13(18)19)7-10-9-3-1-2-4-11(9)20-16-10/h1-4H,5-8H2,(H,15,17)(H,18,19).
What are the key properties of 1-[[[2-(1,2-benzoxazol-3-yl)acetyl]amino]methyl]cyclopropane-1-carboxylic acid?
1-[[[2-(1,2-benzoxazol-3-yl)acetyl]amino]methyl]cyclopropane-1-carboxylic acid has a molecular weight of 274.28 g/mol, XLogP of 1.35, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[[2-(1,2-benzoxazol-3-yl)acetyl]amino]methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 115449783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).