N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-2-(4-methylpiperidin-1-yl)acetamide

C12H21ClN2O3S — CID 8557713

IUPACN-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-2-(4-methylpiperidin-1-yl)acetamide
SMILESCC1CCN(CC(=O)N[C@H]2CS(=O)(=O)C[C@H]2Cl)CC1
InChIInChI=1S/C12H21ClN2O3S/c1-9-2-4-15(5-3-9)6-12(16)14-11-8-19(17,18)7-10(11)13/h9-11H,2-8H2,1H3,(H,14,16)/t10-,11+/m1/s1
InChIKeyKDQOBRWVKIASKI-MNOVXSKESA-N
MW308.83 g/mol
LogP0.24
Rot. Bonds3

About N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-2-(4-methylpiperidin-1-yl)acetamide

N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-2-(4-methylpiperidin-1-yl)acetamide (PubChem CID 8557713) has the molecular formula C12H21ClN2O3S and a molecular weight of 308.83 g/mol. Its IUPAC name is N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-2-(4-methylpiperidin-1-yl)acetamide.

Molecular Properties

Compound NameN-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-2-(4-methylpiperidin-1-yl)acetamide
PubChem CID8557713
Molecular FormulaC12H21ClN2O3S
Molecular Weight308.83 g/mol
Exact Mass308.10
IUPAC NameN-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-2-(4-methylpiperidin-1-yl)acetamide
SMILESCC1CCN(CC(=O)N[C@H]2CS(=O)(=O)C[C@H]2Cl)CC1
InChIInChI=1S/C12H21ClN2O3S/c1-9-2-4-15(5-3-9)6-12(16)14-11-8-19(17,18)7-10(11)13/h9-11H,2-8H2,1H3,(H,14,16)/t10-,11+/m1/s1
InChIKeyKDQOBRWVKIASKI-MNOVXSKESA-N
XLogP0.24
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.83
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-2-(4-methylpiperidin-1-yl)acetamide?
The IUPAC name of N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-2-(4-methylpiperidin-1-yl)acetamide (CID 8557713) is N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-2-(4-methylpiperidin-1-yl)acetamide.
What is the SMILES notation for N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-2-(4-methylpiperidin-1-yl)acetamide?
The canonical SMILES for N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-2-(4-methylpiperidin-1-yl)acetamide is CC1CCN(CC(=O)N[C@H]2CS(=O)(=O)C[C@H]2Cl)CC1.
What is the InChIKey of N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-2-(4-methylpiperidin-1-yl)acetamide?
The InChIKey is KDQOBRWVKIASKI-MNOVXSKESA-N. The full InChI is InChI=1S/C12H21ClN2O3S/c1-9-2-4-15(5-3-9)6-12(16)14-11-8-19(17,18)7-10(11)13/h9-11H,2-8H2,1H3,(H,14,16)/t10-,11+/m1/s1.
What are the key properties of N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-2-(4-methylpiperidin-1-yl)acetamide?
N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-2-(4-methylpiperidin-1-yl)acetamide has a molecular weight of 308.83 g/mol, XLogP of 0.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-2-(4-methylpiperidin-1-yl)acetamide is sourced from PubChem (CID 8557713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).