4-(1-oxa-9-thiaspiro[5.5]undecan-4-ylamino)butanoic acid

C13H23NO3S — CID 79894426

IUPAC4-(1-oxa-9-thiaspiro[5.5]undecan-4-ylamino)butanoic acid
SMILESO=C(O)CCCNC1CCOC2(CCSCC2)C1
InChIInChI=1S/C13H23NO3S/c15-12(16)2-1-6-14-11-3-7-17-13(10-11)4-8-18-9-5-13/h11,14H,1-10H2,(H,15,16)
InChIKeyUBVKIAHANMXEPS-UHFFFAOYSA-N
MW273.40 g/mol
LogP1.89
Rot. Bonds5

About 4-(1-oxa-9-thiaspiro[5.5]undecan-4-ylamino)butanoic acid

4-(1-oxa-9-thiaspiro[5.5]undecan-4-ylamino)butanoic acid (PubChem CID 79894426) has the molecular formula C13H23NO3S and a molecular weight of 273.40 g/mol. Its IUPAC name is 4-(1-oxa-9-thiaspiro[5.5]undecan-4-ylamino)butanoic acid.

Molecular Properties

Compound Name4-(1-oxa-9-thiaspiro[5.5]undecan-4-ylamino)butanoic acid
PubChem CID79894426
Molecular FormulaC13H23NO3S
Molecular Weight273.40 g/mol
Exact Mass273.14
IUPAC Name4-(1-oxa-9-thiaspiro[5.5]undecan-4-ylamino)butanoic acid
SMILESO=C(O)CCCNC1CCOC2(CCSCC2)C1
InChIInChI=1S/C13H23NO3S/c15-12(16)2-1-6-14-11-3-7-17-13(10-11)4-8-18-9-5-13/h11,14H,1-10H2,(H,15,16)
InChIKeyUBVKIAHANMXEPS-UHFFFAOYSA-N
XLogP1.89
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-(1-oxa-9-thiaspiro[5.5]undecan-4-ylamino)hexan-1-ol
CID 107851771
N-octyl-1-oxa-9-thiaspiro[5.5]undecan-4-amine
CID 115567507
5-(1-oxa-9-thiaspiro[5.5]undecan-4-ylamino)pentan-2-ol
CID 106131335
N',N'-dimethyl-N-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butane-1,4-diamine
CID 79895464
N-(3-propoxypropyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine
CID 82944251
N-(3,3,3-trifluoropropyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine
CID 79903035
2-[2-(1-oxa-9-thiaspiro[5.5]undecan-4-ylamino)ethoxy]ethanol
CID 79904024
5-(1,9-dioxaspiro[5.5]undecan-4-ylamino)pentanamide
CID 106237589
N-(4-methylpentyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 79895208
N-(2-phenylethyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine
CID 79897783
2-hydroxy-3-(1-oxa-9-thiaspiro[5.5]undecan-4-ylamino)propanamide
CID 106174800
N-(2-methylsulfinylpropyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine
CID 113484095

Frequently Asked Questions

What is the IUPAC name of 4-(1-oxa-9-thiaspiro[5.5]undecan-4-ylamino)butanoic acid?
The IUPAC name of 4-(1-oxa-9-thiaspiro[5.5]undecan-4-ylamino)butanoic acid (CID 79894426) is 4-(1-oxa-9-thiaspiro[5.5]undecan-4-ylamino)butanoic acid.
What is the SMILES notation for 4-(1-oxa-9-thiaspiro[5.5]undecan-4-ylamino)butanoic acid?
The canonical SMILES for 4-(1-oxa-9-thiaspiro[5.5]undecan-4-ylamino)butanoic acid is O=C(O)CCCNC1CCOC2(CCSCC2)C1.
What is the InChIKey of 4-(1-oxa-9-thiaspiro[5.5]undecan-4-ylamino)butanoic acid?
The InChIKey is UBVKIAHANMXEPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3S/c15-12(16)2-1-6-14-11-3-7-17-13(10-11)4-8-18-9-5-13/h11,14H,1-10H2,(H,15,16).
What are the key properties of 4-(1-oxa-9-thiaspiro[5.5]undecan-4-ylamino)butanoic acid?
4-(1-oxa-9-thiaspiro[5.5]undecan-4-ylamino)butanoic acid has a molecular weight of 273.40 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-oxa-9-thiaspiro[5.5]undecan-4-ylamino)butanoic acid is sourced from PubChem (CID 79894426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).