[2-(cycloheptylamino)-2-oxoethyl] 2,4-dihydroxybenzoate

C16H21NO5 — CID 4803824

IUPAC[2-(cycloheptylamino)-2-oxoethyl] 2,4-dihydroxybenzoate
SMILESO=C(COC(=O)c1ccc(O)cc1O)NC1CCCCCC1
InChIInChI=1S/C16H21NO5/c18-12-7-8-13(14(19)9-12)16(21)22-10-15(20)17-11-5-3-1-2-4-6-11/h7-9,11,18-19H,1-6,10H2,(H,17,20)
InChIKeyNSOUVOHLZWSBBM-UHFFFAOYSA-N
MW307.35 g/mol
LogP2.09
Rot. Bonds4

About [2-(cycloheptylamino)-2-oxoethyl] 2,4-dihydroxybenzoate

[2-(cycloheptylamino)-2-oxoethyl] 2,4-dihydroxybenzoate (PubChem CID 4803824) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is [2-(cycloheptylamino)-2-oxoethyl] 2,4-dihydroxybenzoate.

Molecular Properties

Compound Name[2-(cycloheptylamino)-2-oxoethyl] 2,4-dihydroxybenzoate
PubChem CID4803824
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Name[2-(cycloheptylamino)-2-oxoethyl] 2,4-dihydroxybenzoate
SMILESO=C(COC(=O)c1ccc(O)cc1O)NC1CCCCCC1
InChIInChI=1S/C16H21NO5/c18-12-7-8-13(14(19)9-12)16(21)22-10-15(20)17-11-5-3-1-2-4-6-11/h7-9,11,18-19H,1-6,10H2,(H,17,20)
InChIKeyNSOUVOHLZWSBBM-UHFFFAOYSA-N
XLogP2.09
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(cycloheptylamino)-2-oxoethyl] 2,4-dihydroxybenzoate?
The IUPAC name of [2-(cycloheptylamino)-2-oxoethyl] 2,4-dihydroxybenzoate (CID 4803824) is [2-(cycloheptylamino)-2-oxoethyl] 2,4-dihydroxybenzoate.
What is the SMILES notation for [2-(cycloheptylamino)-2-oxoethyl] 2,4-dihydroxybenzoate?
The canonical SMILES for [2-(cycloheptylamino)-2-oxoethyl] 2,4-dihydroxybenzoate is O=C(COC(=O)c1ccc(O)cc1O)NC1CCCCCC1.
What is the InChIKey of [2-(cycloheptylamino)-2-oxoethyl] 2,4-dihydroxybenzoate?
The InChIKey is NSOUVOHLZWSBBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO5/c18-12-7-8-13(14(19)9-12)16(21)22-10-15(20)17-11-5-3-1-2-4-6-11/h7-9,11,18-19H,1-6,10H2,(H,17,20).
What are the key properties of [2-(cycloheptylamino)-2-oxoethyl] 2,4-dihydroxybenzoate?
[2-(cycloheptylamino)-2-oxoethyl] 2,4-dihydroxybenzoate has a molecular weight of 307.35 g/mol, XLogP of 2.09, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cycloheptylamino)-2-oxoethyl] 2,4-dihydroxybenzoate is sourced from PubChem (CID 4803824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).