(1S,3S,5S)-3-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]bicyclo[3.1.0]hexane-1-carboxylic acid

C15H19N3O3 — CID 136589158

IUPAC(1S,3S,5S)-3-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]bicyclo[3.1.0]hexane-1-carboxylic acid
SMILESC#CCCC1(CCC(=O)N[C@H]2C[C@@H]3C[C@]3(C(=O)O)C2)N=N1
InChIInChI=1S/C15H19N3O3/c1-2-3-5-15(17-18-15)6-4-12(19)16-11-7-10-8-14(10,9-11)13(20)21/h1,10-11H,3-9H2,(H,16,19)(H,20,21)/t10-,11+,14+/m1/s1
InChIKeyIMNQSLFXEXSNPN-SUNKGSAMSA-N
MW289.33 g/mol
LogP1.71
Rot. Bonds7

About (1S,3S,5S)-3-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]bicyclo[3.1.0]hexane-1-carboxylic acid

(1S,3S,5S)-3-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]bicyclo[3.1.0]hexane-1-carboxylic acid (PubChem CID 136589158) has the molecular formula C15H19N3O3 and a molecular weight of 289.33 g/mol. Its IUPAC name is (1S,3S,5S)-3-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]bicyclo[3.1.0]hexane-1-carboxylic acid.

Molecular Properties

Compound Name(1S,3S,5S)-3-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]bicyclo[3.1.0]hexane-1-carboxylic acid
PubChem CID136589158
Molecular FormulaC15H19N3O3
Molecular Weight289.33 g/mol
Exact Mass289.14
IUPAC Name(1S,3S,5S)-3-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]bicyclo[3.1.0]hexane-1-carboxylic acid
SMILESC#CCCC1(CCC(=O)N[C@H]2C[C@@H]3C[C@]3(C(=O)O)C2)N=N1
InChIInChI=1S/C15H19N3O3/c1-2-3-5-15(17-18-15)6-4-12(19)16-11-7-10-8-14(10,9-11)13(20)21/h1,10-11H,3-9H2,(H,16,19)(H,20,21)/t10-,11+,14+/m1/s1
InChIKeyIMNQSLFXEXSNPN-SUNKGSAMSA-N
XLogP1.71
TPSA91.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,3S,5S)-3-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]bicyclo[3.1.0]hexane-1-carboxylic acid with MolForge

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

Launch Full Analysis

Related Compounds

trans-(1R,3R)-3-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]cyclohexane-1-carboxylic acid
CID 136589159
5-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-2-methylbicyclo[2.2.2]octane-2-carboxylic acid
CID 166430438
3-(3-but-3-ynyldiazirin-3-yl)-N-(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-yl)propanamide
CID 166428977
3-(3-but-3-ynyldiazirin-3-yl)-N-(1-cyclohexyl-2-oxopyrrolidin-3-yl)propanamide
CID 146152941
tert-butyl 8-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-1-azaspiro[4.5]decane-1-carboxylate
CID 166423374
3-(3-but-3-ynyldiazirin-3-yl)-N-(spiro[bicyclo[2.2.1]heptane-2,3'-cyclobutane]-1'-ylmethyl)propanamide
CID 166428985
3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(3-imidazol-1-ylpropanoyl)piperidin-4-yl]propanamide
CID 166429938
3-(3-but-3-ynyldiazirin-3-yl)-N-[4-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-6-yl]propanamide
CID 154870378
3-(3-but-3-ynyldiazirin-3-yl)-N-(4-pyrazin-2-yloxycyclohexyl)propanamide
CID 166418105
cis-(3R,4S)-3-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-4-(triazol-1-yl)cyclopentane-1-carboxylic acid
CID 154810671
3-(3-but-3-ynyldiazirin-3-yl)-N-[(3S)-1-[(2-oxo-1,3-oxazolidin-5-yl)methyl]pyrrolidin-3-yl]propanamide
CID 166418043
5-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
CID 167863301

Frequently Asked Questions

What is the IUPAC name of (1S,3S,5S)-3-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]bicyclo[3.1.0]hexane-1-carboxylic acid?
The IUPAC name of (1S,3S,5S)-3-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]bicyclo[3.1.0]hexane-1-carboxylic acid (CID 136589158) is (1S,3S,5S)-3-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]bicyclo[3.1.0]hexane-1-carboxylic acid.
What is the SMILES notation for (1S,3S,5S)-3-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]bicyclo[3.1.0]hexane-1-carboxylic acid?
The canonical SMILES for (1S,3S,5S)-3-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]bicyclo[3.1.0]hexane-1-carboxylic acid is C#CCCC1(CCC(=O)N[C@H]2C[C@@H]3C[C@]3(C(=O)O)C2)N=N1.
What is the InChIKey of (1S,3S,5S)-3-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]bicyclo[3.1.0]hexane-1-carboxylic acid?
The InChIKey is IMNQSLFXEXSNPN-SUNKGSAMSA-N. The full InChI is InChI=1S/C15H19N3O3/c1-2-3-5-15(17-18-15)6-4-12(19)16-11-7-10-8-14(10,9-11)13(20)21/h1,10-11H,3-9H2,(H,16,19)(H,20,21)/t10-,11+,14+/m1/s1.
What are the key properties of (1S,3S,5S)-3-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]bicyclo[3.1.0]hexane-1-carboxylic acid?
(1S,3S,5S)-3-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]bicyclo[3.1.0]hexane-1-carboxylic acid has a molecular weight of 289.33 g/mol, XLogP of 1.71, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,5S)-3-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]bicyclo[3.1.0]hexane-1-carboxylic acid is sourced from PubChem (CID 136589158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).