N-[2-(3,3-dimethyl-2-oxopyrrolidin-1-yl)ethyl]-2-(3-iodo-2-oxopropyl)sulfanylacetamide

C13H21IN2O3S — CID 139517043

IUPACN-[2-(3,3-dimethyl-2-oxopyrrolidin-1-yl)ethyl]-2-(3-iodo-2-oxopropyl)sulfanylacetamide
SMILESCC1(C)CCN(CCNC(=O)CSCC(=O)CI)C1=O
InChIInChI=1S/C13H21IN2O3S/c1-13(2)3-5-16(12(13)19)6-4-15-11(18)9-20-8-10(17)7-14/h3-9H2,1-2H3,(H,15,18)
InChIKeyHZKRMWKDDPDLTE-UHFFFAOYSA-N
MW412.29 g/mol
LogP1.10
Rot. Bonds8

About N-[2-(3,3-dimethyl-2-oxopyrrolidin-1-yl)ethyl]-2-(3-iodo-2-oxopropyl)sulfanylacetamide

N-[2-(3,3-dimethyl-2-oxopyrrolidin-1-yl)ethyl]-2-(3-iodo-2-oxopropyl)sulfanylacetamide (PubChem CID 139517043) has the molecular formula C13H21IN2O3S and a molecular weight of 412.29 g/mol. Its IUPAC name is N-[2-(3,3-dimethyl-2-oxopyrrolidin-1-yl)ethyl]-2-(3-iodo-2-oxopropyl)sulfanylacetamide.

Molecular Properties

Compound NameN-[2-(3,3-dimethyl-2-oxopyrrolidin-1-yl)ethyl]-2-(3-iodo-2-oxopropyl)sulfanylacetamide
PubChem CID139517043
Molecular FormulaC13H21IN2O3S
Molecular Weight412.29 g/mol
Exact Mass412.03
IUPAC NameN-[2-(3,3-dimethyl-2-oxopyrrolidin-1-yl)ethyl]-2-(3-iodo-2-oxopropyl)sulfanylacetamide
SMILESCC1(C)CCN(CCNC(=O)CSCC(=O)CI)C1=O
InChIInChI=1S/C13H21IN2O3S/c1-13(2)3-5-16(12(13)19)6-4-15-11(18)9-20-8-10(17)7-14/h3-9H2,1-2H3,(H,15,18)
InChIKeyHZKRMWKDDPDLTE-UHFFFAOYSA-N
XLogP1.10
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.29
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,3-dimethyl-2-oxopyrrolidin-1-yl)ethyl]-2-(3-iodo-2-oxopropyl)sulfanylacetamide?
The IUPAC name of N-[2-(3,3-dimethyl-2-oxopyrrolidin-1-yl)ethyl]-2-(3-iodo-2-oxopropyl)sulfanylacetamide (CID 139517043) is N-[2-(3,3-dimethyl-2-oxopyrrolidin-1-yl)ethyl]-2-(3-iodo-2-oxopropyl)sulfanylacetamide.
What is the SMILES notation for N-[2-(3,3-dimethyl-2-oxopyrrolidin-1-yl)ethyl]-2-(3-iodo-2-oxopropyl)sulfanylacetamide?
The canonical SMILES for N-[2-(3,3-dimethyl-2-oxopyrrolidin-1-yl)ethyl]-2-(3-iodo-2-oxopropyl)sulfanylacetamide is CC1(C)CCN(CCNC(=O)CSCC(=O)CI)C1=O.
What is the InChIKey of N-[2-(3,3-dimethyl-2-oxopyrrolidin-1-yl)ethyl]-2-(3-iodo-2-oxopropyl)sulfanylacetamide?
The InChIKey is HZKRMWKDDPDLTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21IN2O3S/c1-13(2)3-5-16(12(13)19)6-4-15-11(18)9-20-8-10(17)7-14/h3-9H2,1-2H3,(H,15,18).
What are the key properties of N-[2-(3,3-dimethyl-2-oxopyrrolidin-1-yl)ethyl]-2-(3-iodo-2-oxopropyl)sulfanylacetamide?
N-[2-(3,3-dimethyl-2-oxopyrrolidin-1-yl)ethyl]-2-(3-iodo-2-oxopropyl)sulfanylacetamide has a molecular weight of 412.29 g/mol, XLogP of 1.10, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,3-dimethyl-2-oxopyrrolidin-1-yl)ethyl]-2-(3-iodo-2-oxopropyl)sulfanylacetamide is sourced from PubChem (CID 139517043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).