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

C11H19ClN2O4S — CID 66260988

IUPACN-(4-chloro-1,1-dioxothiolan-3-yl)-2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]acetamide
SMILESO=C(CN1CCC[C@@H]1CO)NC1CS(=O)(=O)CC1Cl
InChIInChI=1S/C11H19ClN2O4S/c12-9-6-19(17,18)7-10(9)13-11(16)4-14-3-1-2-8(14)5-15/h8-10,15H,1-7H2,(H,13,16)/t8-,9?,10?/m1/s1
InChIKeyKJLBOGGWAPNSJK-XNWIYYODSA-N
MW310.80 g/mol
LogP-1.04
Rot. Bonds4

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

N-(4-chloro-1,1-dioxothiolan-3-yl)-2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]acetamide (PubChem CID 66260988) 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-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]acetamide.

Molecular Properties

Compound NameN-(4-chloro-1,1-dioxothiolan-3-yl)-2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]acetamide
PubChem CID66260988
Molecular FormulaC11H19ClN2O4S
Molecular Weight310.80 g/mol
Exact Mass310.08
IUPAC NameN-(4-chloro-1,1-dioxothiolan-3-yl)-2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]acetamide
SMILESO=C(CN1CCC[C@@H]1CO)NC1CS(=O)(=O)CC1Cl
InChIInChI=1S/C11H19ClN2O4S/c12-9-6-19(17,18)7-10(9)13-11(16)4-14-3-1-2-8(14)5-15/h8-10,15H,1-7H2,(H,13,16)/t8-,9?,10?/m1/s1
InChIKeyKJLBOGGWAPNSJK-XNWIYYODSA-N
XLogP-1.04
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 ≤ 5-1.04
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-[2-(methylaminomethyl)piperidin-1-yl]acetamide
CID 63250066
N-(1,1-dioxothiolan-3-yl)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]acetamide
CID 78942456
2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(2-methylcyclohexyl)acetamide
CID 78942385
N-cyclohexyl-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]acetamide
CID 78942542
N-cycloheptyl-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]acetamide
CID 78942509
2-[2-(hydroxymethyl)pyrrolidin-1-yl]-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide
CID 62014731
2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide
CID 78942177
2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(oxan-4-yl)acetamide
CID 78942440
N-(4-chloro-1,1-dioxothiolan-3-yl)-2-(3,5-dimethylpiperazin-1-yl)acetamide
CID 63872554
2-[2-(hydroxymethyl)pyrrolidin-1-yl]-N-(methylcarbamoyl)acetamide
CID 62015118
N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]acetamide
CID 98765175
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[2-(hydroxymethyl)pyrrolidin-1-yl]acetamide
CID 56829006

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-1,1-dioxothiolan-3-yl)-2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]acetamide?
The IUPAC name of N-(4-chloro-1,1-dioxothiolan-3-yl)-2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]acetamide (CID 66260988) is N-(4-chloro-1,1-dioxothiolan-3-yl)-2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]acetamide.
What is the SMILES notation for N-(4-chloro-1,1-dioxothiolan-3-yl)-2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]acetamide?
The canonical SMILES for N-(4-chloro-1,1-dioxothiolan-3-yl)-2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]acetamide is O=C(CN1CCC[C@@H]1CO)NC1CS(=O)(=O)CC1Cl.
What is the InChIKey of N-(4-chloro-1,1-dioxothiolan-3-yl)-2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]acetamide?
The InChIKey is KJLBOGGWAPNSJK-XNWIYYODSA-N. The full InChI is InChI=1S/C11H19ClN2O4S/c12-9-6-19(17,18)7-10(9)13-11(16)4-14-3-1-2-8(14)5-15/h8-10,15H,1-7H2,(H,13,16)/t8-,9?,10?/m1/s1.
What are the key properties of N-(4-chloro-1,1-dioxothiolan-3-yl)-2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]acetamide?
N-(4-chloro-1,1-dioxothiolan-3-yl)-2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]acetamide has a molecular weight of 310.80 g/mol, XLogP of -1.04, 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-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]acetamide is sourced from PubChem (CID 66260988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).