N-[2-[[(3R)-1,1-dioxothiolan-3-yl]-formylamino]ethyl]propanamide

C10H18N2O4S — CID 99977281

IUPACN-[2-[[(3R)-1,1-dioxothiolan-3-yl]-formylamino]ethyl]propanamide
SMILESCCC(=O)NCCN(C=O)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C10H18N2O4S/c1-2-10(14)11-4-5-12(8-13)9-3-6-17(15,16)7-9/h8-9H,2-7H2,1H3,(H,11,14)/t9-/m1/s1
InChIKeyZWPBKRKYOBRBJK-SECBINFHSA-N
MW262.33 g/mol
LogP-0.84
Rot. Bonds6

About N-[2-[[(3R)-1,1-dioxothiolan-3-yl]-formylamino]ethyl]propanamide

N-[2-[[(3R)-1,1-dioxothiolan-3-yl]-formylamino]ethyl]propanamide (PubChem CID 99977281) has the molecular formula C10H18N2O4S and a molecular weight of 262.33 g/mol. Its IUPAC name is N-[2-[[(3R)-1,1-dioxothiolan-3-yl]-formylamino]ethyl]propanamide.

Molecular Properties

Compound NameN-[2-[[(3R)-1,1-dioxothiolan-3-yl]-formylamino]ethyl]propanamide
PubChem CID99977281
Molecular FormulaC10H18N2O4S
Molecular Weight262.33 g/mol
Exact Mass262.10
IUPAC NameN-[2-[[(3R)-1,1-dioxothiolan-3-yl]-formylamino]ethyl]propanamide
SMILESCCC(=O)NCCN(C=O)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C10H18N2O4S/c1-2-10(14)11-4-5-12(8-13)9-3-6-17(15,16)7-9/h8-9H,2-7H2,1H3,(H,11,14)/t9-/m1/s1
InChIKeyZWPBKRKYOBRBJK-SECBINFHSA-N
XLogP-0.84
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 5-0.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(3R)-1,1-dioxothiolan-3-yl]-N-[2-[[(3S)-1,1-dioxothiolan-3-yl]-formylamino]ethyl]formamide
CID 99976773
N-[2-[acetyl-(1,1-dioxothiolan-3-yl)amino]ethyl]pentanamide
CID 113056020
N-(1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)formamide
CID 62113335
N-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]propanamide
CID 47412407
N-(1,1-dioxothiolan-3-yl)-N-propylacetamide
CID 3386590
N-(1,1-dioxothiolan-3-yl)-N-(1-hydroxy-2-methylpropan-2-yl)formamide
CID 102566535
N-[2-(cyclopropylcarbamoylamino)ethyl]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 113056079
3-[(1,1-dioxothiolan-3-yl)-methylamino]propanoic acid
CID 18801610
N-[2-[acetyl-(1,1-dioxothiolan-3-yl)amino]ethyl]-2-(2-fluorophenyl)acetamide
CID 113056066
N-[2-[2-[bis[2-(propanoylamino)ethyl]amino]ethyl-[2-(propanoylamino)ethyl]amino]ethyl]propanamide
CID 129308455
1-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]-3-pentylurea
CID 97064600
N-(1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)propanamide
CID 60743082

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(3R)-1,1-dioxothiolan-3-yl]-formylamino]ethyl]propanamide?
The IUPAC name of N-[2-[[(3R)-1,1-dioxothiolan-3-yl]-formylamino]ethyl]propanamide (CID 99977281) is N-[2-[[(3R)-1,1-dioxothiolan-3-yl]-formylamino]ethyl]propanamide.
What is the SMILES notation for N-[2-[[(3R)-1,1-dioxothiolan-3-yl]-formylamino]ethyl]propanamide?
The canonical SMILES for N-[2-[[(3R)-1,1-dioxothiolan-3-yl]-formylamino]ethyl]propanamide is CCC(=O)NCCN(C=O)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of N-[2-[[(3R)-1,1-dioxothiolan-3-yl]-formylamino]ethyl]propanamide?
The InChIKey is ZWPBKRKYOBRBJK-SECBINFHSA-N. The full InChI is InChI=1S/C10H18N2O4S/c1-2-10(14)11-4-5-12(8-13)9-3-6-17(15,16)7-9/h8-9H,2-7H2,1H3,(H,11,14)/t9-/m1/s1.
What are the key properties of N-[2-[[(3R)-1,1-dioxothiolan-3-yl]-formylamino]ethyl]propanamide?
N-[2-[[(3R)-1,1-dioxothiolan-3-yl]-formylamino]ethyl]propanamide has a molecular weight of 262.33 g/mol, XLogP of -0.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(3R)-1,1-dioxothiolan-3-yl]-formylamino]ethyl]propanamide is sourced from PubChem (CID 99977281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).