[2-(cyclopentylamino)-2-oxoethyl] 3,4-dimethylbenzoate

C16H21NO3 — CID 2433025

IUPAC[2-(cyclopentylamino)-2-oxoethyl] 3,4-dimethylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)NC2CCCC2)cc1C
InChIInChI=1S/C16H21NO3/c1-11-7-8-13(9-12(11)2)16(19)20-10-15(18)17-14-5-3-4-6-14/h7-9,14H,3-6,10H2,1-2H3,(H,17,18)
InChIKeyIZQSABJCLNNEKJ-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.52
Rot. Bonds4

About [2-(cyclopentylamino)-2-oxoethyl] 3,4-dimethylbenzoate

[2-(cyclopentylamino)-2-oxoethyl] 3,4-dimethylbenzoate (PubChem CID 2433025) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is [2-(cyclopentylamino)-2-oxoethyl] 3,4-dimethylbenzoate.

Molecular Properties

Compound Name[2-(cyclopentylamino)-2-oxoethyl] 3,4-dimethylbenzoate
PubChem CID2433025
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name[2-(cyclopentylamino)-2-oxoethyl] 3,4-dimethylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)NC2CCCC2)cc1C
InChIInChI=1S/C16H21NO3/c1-11-7-8-13(9-12(11)2)16(19)20-10-15(18)17-14-5-3-4-6-14/h7-9,14H,3-6,10H2,1-2H3,(H,17,18)
InChIKeyIZQSABJCLNNEKJ-UHFFFAOYSA-N
XLogP2.52
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-(cyclopentylamino)-2-oxoethyl] 3,4-dimethylbenzoate?
The IUPAC name of [2-(cyclopentylamino)-2-oxoethyl] 3,4-dimethylbenzoate (CID 2433025) is [2-(cyclopentylamino)-2-oxoethyl] 3,4-dimethylbenzoate.
What is the SMILES notation for [2-(cyclopentylamino)-2-oxoethyl] 3,4-dimethylbenzoate?
The canonical SMILES for [2-(cyclopentylamino)-2-oxoethyl] 3,4-dimethylbenzoate is Cc1ccc(C(=O)OCC(=O)NC2CCCC2)cc1C.
What is the InChIKey of [2-(cyclopentylamino)-2-oxoethyl] 3,4-dimethylbenzoate?
The InChIKey is IZQSABJCLNNEKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-11-7-8-13(9-12(11)2)16(19)20-10-15(18)17-14-5-3-4-6-14/h7-9,14H,3-6,10H2,1-2H3,(H,17,18).
What are the key properties of [2-(cyclopentylamino)-2-oxoethyl] 3,4-dimethylbenzoate?
[2-(cyclopentylamino)-2-oxoethyl] 3,4-dimethylbenzoate has a molecular weight of 275.35 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopentylamino)-2-oxoethyl] 3,4-dimethylbenzoate is sourced from PubChem (CID 2433025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).