2-[1-oxa-9-thiaspiro[5.5]undecan-4-yl(prop-2-enyl)amino]acetic acid

C14H23NO3S — CID 79901710

IUPAC2-[1-oxa-9-thiaspiro[5.5]undecan-4-yl(prop-2-enyl)amino]acetic acid
SMILESC=CCN(CC(=O)O)C1CCOC2(CCSCC2)C1
InChIInChI=1S/C14H23NO3S/c1-2-6-15(11-13(16)17)12-3-7-18-14(10-12)4-8-19-9-5-14/h2,12H,1,3-11H2,(H,16,17)
InChIKeySUIZHZHAVVQZAZ-UHFFFAOYSA-N
MW285.41 g/mol
LogP2.00
Rot. Bonds5

About 2-[1-oxa-9-thiaspiro[5.5]undecan-4-yl(prop-2-enyl)amino]acetic acid

2-[1-oxa-9-thiaspiro[5.5]undecan-4-yl(prop-2-enyl)amino]acetic acid (PubChem CID 79901710) has the molecular formula C14H23NO3S and a molecular weight of 285.41 g/mol. Its IUPAC name is 2-[1-oxa-9-thiaspiro[5.5]undecan-4-yl(prop-2-enyl)amino]acetic acid.

Molecular Properties

Compound Name2-[1-oxa-9-thiaspiro[5.5]undecan-4-yl(prop-2-enyl)amino]acetic acid
PubChem CID79901710
Molecular FormulaC14H23NO3S
Molecular Weight285.41 g/mol
Exact Mass285.14
IUPAC Name2-[1-oxa-9-thiaspiro[5.5]undecan-4-yl(prop-2-enyl)amino]acetic acid
SMILESC=CCN(CC(=O)O)C1CCOC2(CCSCC2)C1
InChIInChI=1S/C14H23NO3S/c1-2-6-15(11-13(16)17)12-3-7-18-14(10-12)4-8-19-9-5-14/h2,12H,1,3-11H2,(H,16,17)
InChIKeySUIZHZHAVVQZAZ-UHFFFAOYSA-N
XLogP2.00
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[carboxymethyl(5-oxaspiro[3.5]nonan-8-yl)amino]acetic acid
CID 79893758
2-[carboxymethyl(1-oxaspiro[5.5]undecan-4-yl)amino]acetic acid
CID 79894522
2-[(4,4-dimethylcyclohexyl)-prop-2-enylamino]acetic acid
CID 79285257
2-[cyclopropylmethyl(6-oxaspiro[4.5]decan-9-yl)amino]acetic acid
CID 79894349
2-[1,9-dioxaspiro[5.5]undecan-4-yl(ethyl)amino]acetic acid
CID 79894049
ethyl 2-[ethyl(1-oxa-9-thiaspiro[5.5]undecan-4-yl)amino]acetate
CID 79920431
2-[(2-amino-2-oxoethyl)-(1-oxaspiro[5.5]undecan-4-yl)amino]acetic acid
CID 107440798
2-[5-oxaspiro[3.5]nonan-8-yl(propyl)amino]acetic acid
CID 79894587
2-[1-oxa-9-thiaspiro[5.5]undecan-4-yl(propyl)amino]ethanol
CID 79919655
4-prop-2-enyl-1-oxa-9-thiaspiro[5.5]undecane
CID 115410369
2-[methyl(5-oxaspiro[3.5]nonan-8-yl)amino]acetic acid
CID 79894267
2-[cyclopropyl(6-oxaspiro[4.5]decan-9-yl)amino]acetic acid
CID 79894047

Frequently Asked Questions

What is the IUPAC name of 2-[1-oxa-9-thiaspiro[5.5]undecan-4-yl(prop-2-enyl)amino]acetic acid?
The IUPAC name of 2-[1-oxa-9-thiaspiro[5.5]undecan-4-yl(prop-2-enyl)amino]acetic acid (CID 79901710) is 2-[1-oxa-9-thiaspiro[5.5]undecan-4-yl(prop-2-enyl)amino]acetic acid.
What is the SMILES notation for 2-[1-oxa-9-thiaspiro[5.5]undecan-4-yl(prop-2-enyl)amino]acetic acid?
The canonical SMILES for 2-[1-oxa-9-thiaspiro[5.5]undecan-4-yl(prop-2-enyl)amino]acetic acid is C=CCN(CC(=O)O)C1CCOC2(CCSCC2)C1.
What is the InChIKey of 2-[1-oxa-9-thiaspiro[5.5]undecan-4-yl(prop-2-enyl)amino]acetic acid?
The InChIKey is SUIZHZHAVVQZAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO3S/c1-2-6-15(11-13(16)17)12-3-7-18-14(10-12)4-8-19-9-5-14/h2,12H,1,3-11H2,(H,16,17).
What are the key properties of 2-[1-oxa-9-thiaspiro[5.5]undecan-4-yl(prop-2-enyl)amino]acetic acid?
2-[1-oxa-9-thiaspiro[5.5]undecan-4-yl(prop-2-enyl)amino]acetic acid has a molecular weight of 285.41 g/mol, XLogP of 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-oxa-9-thiaspiro[5.5]undecan-4-yl(prop-2-enyl)amino]acetic acid is sourced from PubChem (CID 79901710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).