N-[(3S)-1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]pyrrolidin-3-yl]acetamide

C14H20N4O2 — CID 164639957

IUPACN-[(3S)-1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]pyrrolidin-3-yl]acetamide
SMILESC#CCCC1(CCC(=O)N2CC[C@H](NC(C)=O)C2)N=N1
InChIInChI=1S/C14H20N4O2/c1-3-4-7-14(16-17-14)8-5-13(20)18-9-6-12(10-18)15-11(2)19/h1,12H,4-10H2,2H3,(H,15,19)/t12-/m0/s1
InChIKeyNAWNUWVEUZLPLH-LBPRGKRZSA-N
MW276.34 g/mol
LogP1.08
Rot. Bonds6

About N-[(3S)-1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]pyrrolidin-3-yl]acetamide

N-[(3S)-1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]pyrrolidin-3-yl]acetamide (PubChem CID 164639957) has the molecular formula C14H20N4O2 and a molecular weight of 276.34 g/mol. Its IUPAC name is N-[(3S)-1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]pyrrolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-[(3S)-1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]pyrrolidin-3-yl]acetamide
PubChem CID164639957
Molecular FormulaC14H20N4O2
Molecular Weight276.34 g/mol
Exact Mass276.16
IUPAC NameN-[(3S)-1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]pyrrolidin-3-yl]acetamide
SMILESC#CCCC1(CCC(=O)N2CC[C@H](NC(C)=O)C2)N=N1
InChIInChI=1S/C14H20N4O2/c1-3-4-7-14(16-17-14)8-5-13(20)18-9-6-12(10-18)15-11(2)19/h1,12H,4-10H2,2H3,(H,15,19)/t12-/m0/s1
InChIKeyNAWNUWVEUZLPLH-LBPRGKRZSA-N
XLogP1.08
TPSA74.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(3S)-1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]pyrrolidin-3-yl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]pyrrolidin-3-yl]acetamide?
The IUPAC name of N-[(3S)-1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]pyrrolidin-3-yl]acetamide (CID 164639957) is N-[(3S)-1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]pyrrolidin-3-yl]acetamide.
What is the SMILES notation for N-[(3S)-1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]pyrrolidin-3-yl]acetamide?
The canonical SMILES for N-[(3S)-1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]pyrrolidin-3-yl]acetamide is C#CCCC1(CCC(=O)N2CC[C@H](NC(C)=O)C2)N=N1.
What is the InChIKey of N-[(3S)-1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]pyrrolidin-3-yl]acetamide?
The InChIKey is NAWNUWVEUZLPLH-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H20N4O2/c1-3-4-7-14(16-17-14)8-5-13(20)18-9-6-12(10-18)15-11(2)19/h1,12H,4-10H2,2H3,(H,15,19)/t12-/m0/s1.
What are the key properties of N-[(3S)-1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]pyrrolidin-3-yl]acetamide?
N-[(3S)-1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]pyrrolidin-3-yl]acetamide has a molecular weight of 276.34 g/mol, XLogP of 1.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 164639957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).