N-(4-chloro-1,1-dioxothiolan-3-yl)-2-[3-(hydroxymethyl)pyrrolidin-1-yl]acetamide

C11H19ClN2O4S — CID 62370839

IUPACN-(4-chloro-1,1-dioxothiolan-3-yl)-2-[3-(hydroxymethyl)pyrrolidin-1-yl]acetamide
SMILESO=C(CN1CCC(CO)C1)NC1CS(=O)(=O)CC1Cl
InChIInChI=1S/C11H19ClN2O4S/c12-9-6-19(17,18)7-10(9)13-11(16)4-14-2-1-8(3-14)5-15/h8-10,15H,1-7H2,(H,13,16)
InChIKeyUCQYMCXFMMHDID-UHFFFAOYSA-N
MW310.80 g/mol
LogP-1.18
Rot. Bonds4

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

N-(4-chloro-1,1-dioxothiolan-3-yl)-2-[3-(hydroxymethyl)pyrrolidin-1-yl]acetamide (PubChem CID 62370839) has the molecular formula C11H19ClN2O4S and a molecular weight of 310.80 g/mol. Its IUPAC name is N-(4-chloro-1,1-dioxothiolan-3-yl)-2-[3-(hydroxymethyl)pyrrolidin-1-yl]acetamide.

Molecular Properties

Compound NameN-(4-chloro-1,1-dioxothiolan-3-yl)-2-[3-(hydroxymethyl)pyrrolidin-1-yl]acetamide
PubChem CID62370839
Molecular FormulaC11H19ClN2O4S
Molecular Weight310.80 g/mol
Exact Mass310.08
IUPAC NameN-(4-chloro-1,1-dioxothiolan-3-yl)-2-[3-(hydroxymethyl)pyrrolidin-1-yl]acetamide
SMILESO=C(CN1CCC(CO)C1)NC1CS(=O)(=O)CC1Cl
InChIInChI=1S/C11H19ClN2O4S/c12-9-6-19(17,18)7-10(9)13-11(16)4-14-2-1-8(3-14)5-15/h8-10,15H,1-7H2,(H,13,16)
InChIKeyUCQYMCXFMMHDID-UHFFFAOYSA-N
XLogP-1.18
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.80
LogP ≤ 5-1.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4-chloro-1,1-dioxothiolan-3-yl)-2-(3,5-dimethylpiperazin-1-yl)acetamide
CID 63872554
N-(4-chloro-1,1-dioxothiolan-3-yl)-2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]acetamide
CID 66260988
N-(4-chloro-1,1-dioxothiolan-3-yl)-2-cyclobutylacetamide
CID 103164394
N-(4-methoxy-1,1-dioxothiolan-3-yl)-2-(3-methylpyrrolidin-1-yl)acetamide
CID 154764316
N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]propanamide
CID 41009565
2-[3-(aminomethyl)pyrrolidin-1-yl]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 62061998
[1-[(1,1-dioxothiolan-3-yl)methyl]pyrrolidin-3-yl]methanol
CID 64867746
N-(cyclopropylcarbamoyl)-2-[3-(hydroxymethyl)pyrrolidin-1-yl]acetamide
CID 62371580
N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-2-[4-(2-methylphenyl)piperazin-1-yl]acetamide
CID 8725790
2-[4-(4-acetylphenyl)piperazin-1-yl]-N-[(3R,4S)-4-chloro-1,1-dioxothiolan-3-yl]acetamide
CID 8591601
N-(4-chloro-1,1-dioxothiolan-3-yl)-3-cyclohexylpropanamide
CID 78910744
N-(4-chloro-1,1-dioxothiolan-3-yl)-2-(thian-4-yl)acetamide
CID 83135920

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-1,1-dioxothiolan-3-yl)-2-[3-(hydroxymethyl)pyrrolidin-1-yl]acetamide?
The IUPAC name of N-(4-chloro-1,1-dioxothiolan-3-yl)-2-[3-(hydroxymethyl)pyrrolidin-1-yl]acetamide (CID 62370839) is N-(4-chloro-1,1-dioxothiolan-3-yl)-2-[3-(hydroxymethyl)pyrrolidin-1-yl]acetamide.
What is the SMILES notation for N-(4-chloro-1,1-dioxothiolan-3-yl)-2-[3-(hydroxymethyl)pyrrolidin-1-yl]acetamide?
The canonical SMILES for N-(4-chloro-1,1-dioxothiolan-3-yl)-2-[3-(hydroxymethyl)pyrrolidin-1-yl]acetamide is O=C(CN1CCC(CO)C1)NC1CS(=O)(=O)CC1Cl.
What is the InChIKey of N-(4-chloro-1,1-dioxothiolan-3-yl)-2-[3-(hydroxymethyl)pyrrolidin-1-yl]acetamide?
The InChIKey is UCQYMCXFMMHDID-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19ClN2O4S/c12-9-6-19(17,18)7-10(9)13-11(16)4-14-2-1-8(3-14)5-15/h8-10,15H,1-7H2,(H,13,16).
What are the key properties of N-(4-chloro-1,1-dioxothiolan-3-yl)-2-[3-(hydroxymethyl)pyrrolidin-1-yl]acetamide?
N-(4-chloro-1,1-dioxothiolan-3-yl)-2-[3-(hydroxymethyl)pyrrolidin-1-yl]acetamide has a molecular weight of 310.80 g/mol, XLogP of -1.18, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-1,1-dioxothiolan-3-yl)-2-[3-(hydroxymethyl)pyrrolidin-1-yl]acetamide is sourced from PubChem (CID 62370839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).