3-(1,4-dioxaspiro[4.5]decan-8-ylamino)-3-thiophen-2-ylpropanoic acid

C15H21NO4S — CID 43727731

IUPAC3-(1,4-dioxaspiro[4.5]decan-8-ylamino)-3-thiophen-2-ylpropanoic acid
SMILESO=C(O)CC(NC1CCC2(CC1)OCCO2)c1cccs1
InChIInChI=1S/C15H21NO4S/c17-14(18)10-12(13-2-1-9-21-13)16-11-3-5-15(6-4-11)19-7-8-20-15/h1-2,9,11-12,16H,3-8,10H2,(H,17,18)
InChIKeyDLJFOFTUFXCTQB-UHFFFAOYSA-N
MW311.40 g/mol
LogP2.54
Rot. Bonds5

About 3-(1,4-dioxaspiro[4.5]decan-8-ylamino)-3-thiophen-2-ylpropanoic acid

3-(1,4-dioxaspiro[4.5]decan-8-ylamino)-3-thiophen-2-ylpropanoic acid (PubChem CID 43727731) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is 3-(1,4-dioxaspiro[4.5]decan-8-ylamino)-3-thiophen-2-ylpropanoic acid.

Molecular Properties

Compound Name3-(1,4-dioxaspiro[4.5]decan-8-ylamino)-3-thiophen-2-ylpropanoic acid
PubChem CID43727731
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Name3-(1,4-dioxaspiro[4.5]decan-8-ylamino)-3-thiophen-2-ylpropanoic acid
SMILESO=C(O)CC(NC1CCC2(CC1)OCCO2)c1cccs1
InChIInChI=1S/C15H21NO4S/c17-14(18)10-12(13-2-1-9-21-13)16-11-3-5-15(6-4-11)19-7-8-20-15/h1-2,9,11-12,16H,3-8,10H2,(H,17,18)
InChIKeyDLJFOFTUFXCTQB-UHFFFAOYSA-N
XLogP2.54
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(1,4-dioxaspiro[4.5]decan-8-ylamino)-3-thiophen-2-ylpropanoic acid?
The IUPAC name of 3-(1,4-dioxaspiro[4.5]decan-8-ylamino)-3-thiophen-2-ylpropanoic acid (CID 43727731) is 3-(1,4-dioxaspiro[4.5]decan-8-ylamino)-3-thiophen-2-ylpropanoic acid.
What is the SMILES notation for 3-(1,4-dioxaspiro[4.5]decan-8-ylamino)-3-thiophen-2-ylpropanoic acid?
The canonical SMILES for 3-(1,4-dioxaspiro[4.5]decan-8-ylamino)-3-thiophen-2-ylpropanoic acid is O=C(O)CC(NC1CCC2(CC1)OCCO2)c1cccs1.
What is the InChIKey of 3-(1,4-dioxaspiro[4.5]decan-8-ylamino)-3-thiophen-2-ylpropanoic acid?
The InChIKey is DLJFOFTUFXCTQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c17-14(18)10-12(13-2-1-9-21-13)16-11-3-5-15(6-4-11)19-7-8-20-15/h1-2,9,11-12,16H,3-8,10H2,(H,17,18).
What are the key properties of 3-(1,4-dioxaspiro[4.5]decan-8-ylamino)-3-thiophen-2-ylpropanoic acid?
3-(1,4-dioxaspiro[4.5]decan-8-ylamino)-3-thiophen-2-ylpropanoic acid has a molecular weight of 311.40 g/mol, XLogP of 2.54, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4-dioxaspiro[4.5]decan-8-ylamino)-3-thiophen-2-ylpropanoic acid is sourced from PubChem (CID 43727731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).