(3-oxo-2-propan-2-yl-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decan-8-yl)sulfanylformic acid

C14H23N3O3S — CID 87613430

IUPAC(3-oxo-2-propan-2-yl-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decan-8-yl)sulfanylformic acid
SMILESC=CCN1C(=O)C(C(C)C)NC12CCN(SC(=O)O)CC2
InChIInChI=1S/C14H23N3O3S/c1-4-7-17-12(18)11(10(2)3)15-14(17)5-8-16(9-6-14)21-13(19)20/h4,10-11,15H,1,5-9H2,2-3H3,(H,19,20)
InChIKeyGCOARHIUBJBURE-UHFFFAOYSA-N
MW313.42 g/mol
LogP1.75
Rot. Bonds4

About (3-oxo-2-propan-2-yl-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decan-8-yl)sulfanylformic acid

(3-oxo-2-propan-2-yl-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decan-8-yl)sulfanylformic acid (PubChem CID 87613430) has the molecular formula C14H23N3O3S and a molecular weight of 313.42 g/mol. Its IUPAC name is (3-oxo-2-propan-2-yl-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decan-8-yl)sulfanylformic acid.

Molecular Properties

Compound Name(3-oxo-2-propan-2-yl-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decan-8-yl)sulfanylformic acid
PubChem CID87613430
Molecular FormulaC14H23N3O3S
Molecular Weight313.42 g/mol
Exact Mass313.15
IUPAC Name(3-oxo-2-propan-2-yl-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decan-8-yl)sulfanylformic acid
SMILESC=CCN1C(=O)C(C(C)C)NC12CCN(SC(=O)O)CC2
InChIInChI=1S/C14H23N3O3S/c1-4-7-17-12(18)11(10(2)3)15-14(17)5-8-16(9-6-14)21-13(19)20/h4,10-11,15H,1,5-9H2,2-3H3,(H,19,20)
InChIKeyGCOARHIUBJBURE-UHFFFAOYSA-N
XLogP1.75
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-oxo-2-propan-2-yl-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decan-8-yl)sulfanylformic acid?
The IUPAC name of (3-oxo-2-propan-2-yl-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decan-8-yl)sulfanylformic acid (CID 87613430) is (3-oxo-2-propan-2-yl-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decan-8-yl)sulfanylformic acid.
What is the SMILES notation for (3-oxo-2-propan-2-yl-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decan-8-yl)sulfanylformic acid?
The canonical SMILES for (3-oxo-2-propan-2-yl-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decan-8-yl)sulfanylformic acid is C=CCN1C(=O)C(C(C)C)NC12CCN(SC(=O)O)CC2.
What is the InChIKey of (3-oxo-2-propan-2-yl-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decan-8-yl)sulfanylformic acid?
The InChIKey is GCOARHIUBJBURE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3S/c1-4-7-17-12(18)11(10(2)3)15-14(17)5-8-16(9-6-14)21-13(19)20/h4,10-11,15H,1,5-9H2,2-3H3,(H,19,20).
What are the key properties of (3-oxo-2-propan-2-yl-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decan-8-yl)sulfanylformic acid?
(3-oxo-2-propan-2-yl-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decan-8-yl)sulfanylformic acid has a molecular weight of 313.42 g/mol, XLogP of 1.75, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-oxo-2-propan-2-yl-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decan-8-yl)sulfanylformic acid is sourced from PubChem (CID 87613430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).