4-[2-[7-[(dimethylamino)methyl]-6-prop-1-ynyl-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid

C21H27N3O3 — CID 68924976

IUPAC4-[2-[7-[(dimethylamino)methyl]-6-prop-1-ynyl-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid
SMILESCC#Cc1ccc2c(CCC3CCN(C(=O)O)CC3)noc2c1CN(C)C
InChIInChI=1S/C21H27N3O3/c1-4-5-16-7-8-17-19(22-27-20(17)18(16)14-23(2)3)9-6-15-10-12-24(13-11-15)21(25)26/h7-8,15H,6,9-14H2,1-3H3,(H,25,26)
InChIKeyRBCWJHXWOXFQBX-UHFFFAOYSA-N
MW369.47 g/mol
LogP3.58
Rot. Bonds5

About 4-[2-[7-[(dimethylamino)methyl]-6-prop-1-ynyl-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid

4-[2-[7-[(dimethylamino)methyl]-6-prop-1-ynyl-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid (PubChem CID 68924976) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is 4-[2-[7-[(dimethylamino)methyl]-6-prop-1-ynyl-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-[7-[(dimethylamino)methyl]-6-prop-1-ynyl-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid
PubChem CID68924976
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Name4-[2-[7-[(dimethylamino)methyl]-6-prop-1-ynyl-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid
SMILESCC#Cc1ccc2c(CCC3CCN(C(=O)O)CC3)noc2c1CN(C)C
InChIInChI=1S/C21H27N3O3/c1-4-5-16-7-8-17-19(22-27-20(17)18(16)14-23(2)3)9-6-15-10-12-24(13-11-15)21(25)26/h7-8,15H,6,9-14H2,1-3H3,(H,25,26)
InChIKeyRBCWJHXWOXFQBX-UHFFFAOYSA-N
XLogP3.58
TPSA69.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[7-[(dimethylamino)methyl]-6-prop-1-ynyl-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[2-[7-[(dimethylamino)methyl]-6-prop-1-ynyl-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid (CID 68924976) is 4-[2-[7-[(dimethylamino)methyl]-6-prop-1-ynyl-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[2-[7-[(dimethylamino)methyl]-6-prop-1-ynyl-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[2-[7-[(dimethylamino)methyl]-6-prop-1-ynyl-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid is CC#Cc1ccc2c(CCC3CCN(C(=O)O)CC3)noc2c1CN(C)C.
What is the InChIKey of 4-[2-[7-[(dimethylamino)methyl]-6-prop-1-ynyl-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid?
The InChIKey is RBCWJHXWOXFQBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-4-5-16-7-8-17-19(22-27-20(17)18(16)14-23(2)3)9-6-15-10-12-24(13-11-15)21(25)26/h7-8,15H,6,9-14H2,1-3H3,(H,25,26).
What are the key properties of 4-[2-[7-[(dimethylamino)methyl]-6-prop-1-ynyl-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid?
4-[2-[7-[(dimethylamino)methyl]-6-prop-1-ynyl-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid has a molecular weight of 369.47 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[7-[(dimethylamino)methyl]-6-prop-1-ynyl-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 68924976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).