1-[[4-(5-methyl-1,2-benzoxazol-3-yl)piperazin-1-yl]methyl]cyclopropane-1-carboxylic acid

C17H21N3O3 — CID 15941385

IUPAC1-[[4-(5-methyl-1,2-benzoxazol-3-yl)piperazin-1-yl]methyl]cyclopropane-1-carboxylic acid
SMILESCc1ccc2onc(N3CCN(CC4(C(=O)O)CC4)CC3)c2c1
InChIInChI=1S/C17H21N3O3/c1-12-2-3-14-13(10-12)15(18-23-14)20-8-6-19(7-9-20)11-17(4-5-17)16(21)22/h2-3,10H,4-9,11H2,1H3,(H,21,22)
InChIKeyNXDJDIYWKNYSFU-UHFFFAOYSA-N
MW315.37 g/mol
LogP2.12
Rot. Bonds4

About 1-[[4-(5-methyl-1,2-benzoxazol-3-yl)piperazin-1-yl]methyl]cyclopropane-1-carboxylic acid

1-[[4-(5-methyl-1,2-benzoxazol-3-yl)piperazin-1-yl]methyl]cyclopropane-1-carboxylic acid (PubChem CID 15941385) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is 1-[[4-(5-methyl-1,2-benzoxazol-3-yl)piperazin-1-yl]methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[4-(5-methyl-1,2-benzoxazol-3-yl)piperazin-1-yl]methyl]cyclopropane-1-carboxylic acid
PubChem CID15941385
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name1-[[4-(5-methyl-1,2-benzoxazol-3-yl)piperazin-1-yl]methyl]cyclopropane-1-carboxylic acid
SMILESCc1ccc2onc(N3CCN(CC4(C(=O)O)CC4)CC3)c2c1
InChIInChI=1S/C17H21N3O3/c1-12-2-3-14-13(10-12)15(18-23-14)20-8-6-19(7-9-20)11-17(4-5-17)16(21)22/h2-3,10H,4-9,11H2,1H3,(H,21,22)
InChIKeyNXDJDIYWKNYSFU-UHFFFAOYSA-N
XLogP2.12
TPSA69.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(5-methyl-1,2-benzoxazol-3-yl)piperazin-1-yl]methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[4-(5-methyl-1,2-benzoxazol-3-yl)piperazin-1-yl]methyl]cyclopropane-1-carboxylic acid (CID 15941385) is 1-[[4-(5-methyl-1,2-benzoxazol-3-yl)piperazin-1-yl]methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[4-(5-methyl-1,2-benzoxazol-3-yl)piperazin-1-yl]methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[4-(5-methyl-1,2-benzoxazol-3-yl)piperazin-1-yl]methyl]cyclopropane-1-carboxylic acid is Cc1ccc2onc(N3CCN(CC4(C(=O)O)CC4)CC3)c2c1.
What is the InChIKey of 1-[[4-(5-methyl-1,2-benzoxazol-3-yl)piperazin-1-yl]methyl]cyclopropane-1-carboxylic acid?
The InChIKey is NXDJDIYWKNYSFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-12-2-3-14-13(10-12)15(18-23-14)20-8-6-19(7-9-20)11-17(4-5-17)16(21)22/h2-3,10H,4-9,11H2,1H3,(H,21,22).
What are the key properties of 1-[[4-(5-methyl-1,2-benzoxazol-3-yl)piperazin-1-yl]methyl]cyclopropane-1-carboxylic acid?
1-[[4-(5-methyl-1,2-benzoxazol-3-yl)piperazin-1-yl]methyl]cyclopropane-1-carboxylic acid has a molecular weight of 315.37 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(5-methyl-1,2-benzoxazol-3-yl)piperazin-1-yl]methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 15941385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).