(3-oxo-2-propan-2-yl-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decan-8-yl)sulfanyl hydrogen carbonate

C14H23N3O4S — CID 87612585

IUPAC(3-oxo-2-propan-2-yl-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decan-8-yl)sulfanyl hydrogen carbonate
SMILESC=CCN1C(=O)C(C(C)C)NC12CCN(SOC(=O)O)CC2
InChIInChI=1S/C14H23N3O4S/c1-4-7-17-12(18)11(10(2)3)15-14(17)5-8-16(9-6-14)22-21-13(19)20/h4,10-11,15H,1,5-9H2,2-3H3,(H,19,20)
InChIKeyFSJVBNCYKGCJPO-UHFFFAOYSA-N
MW329.42 g/mol
LogP1.68
Rot. Bonds5

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

(3-oxo-2-propan-2-yl-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decan-8-yl)sulfanyl hydrogen carbonate (PubChem CID 87612585) has the molecular formula C14H23N3O4S and a molecular weight of 329.42 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)sulfanyl hydrogen carbonate.

Molecular Properties

Compound Name(3-oxo-2-propan-2-yl-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decan-8-yl)sulfanyl hydrogen carbonate
PubChem CID87612585
Molecular FormulaC14H23N3O4S
Molecular Weight329.42 g/mol
Exact Mass329.14
IUPAC Name(3-oxo-2-propan-2-yl-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decan-8-yl)sulfanyl hydrogen carbonate
SMILESC=CCN1C(=O)C(C(C)C)NC12CCN(SOC(=O)O)CC2
InChIInChI=1S/C14H23N3O4S/c1-4-7-17-12(18)11(10(2)3)15-14(17)5-8-16(9-6-14)22-21-13(19)20/h4,10-11,15H,1,5-9H2,2-3H3,(H,19,20)
InChIKeyFSJVBNCYKGCJPO-UHFFFAOYSA-N
XLogP1.68
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', '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)sulfanyl hydrogen carbonate?
The IUPAC name of (3-oxo-2-propan-2-yl-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decan-8-yl)sulfanyl hydrogen carbonate (CID 87612585) is (3-oxo-2-propan-2-yl-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decan-8-yl)sulfanyl hydrogen carbonate.
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)sulfanyl hydrogen carbonate?
The canonical SMILES for (3-oxo-2-propan-2-yl-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decan-8-yl)sulfanyl hydrogen carbonate is C=CCN1C(=O)C(C(C)C)NC12CCN(SOC(=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)sulfanyl hydrogen carbonate?
The InChIKey is FSJVBNCYKGCJPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O4S/c1-4-7-17-12(18)11(10(2)3)15-14(17)5-8-16(9-6-14)22-21-13(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)sulfanyl hydrogen carbonate?
(3-oxo-2-propan-2-yl-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decan-8-yl)sulfanyl hydrogen carbonate has a molecular weight of 329.42 g/mol, XLogP of 1.68, 5 rotatable bonds, 2 hydrogen bond donors, and 6 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)sulfanyl hydrogen carbonate is sourced from PubChem (CID 87612585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).