trans-(1R,3R)-3-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]cyclohexane-1-carboxylic acid

C15H21N3O3 — CID 136589159

IUPACtrans-(1R,3R)-3-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]cyclohexane-1-carboxylic acid
SMILESC#CCCC1(CCC(=O)N[C@@H]2CCC[C@@H](C(=O)O)C2)N=N1
InChIInChI=1S/C15H21N3O3/c1-2-3-8-15(17-18-15)9-7-13(19)16-12-6-4-5-11(10-12)14(20)21/h1,11-12H,3-10H2,(H,16,19)(H,20,21)/t11-,12-/m1/s1
InChIKeyOUTKESLFGYJJML-VXGBXAGGSA-N
MW291.35 g/mol
LogP2.10
Rot. Bonds7

About trans-(1R,3R)-3-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]cyclohexane-1-carboxylic acid

trans-(1R,3R)-3-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]cyclohexane-1-carboxylic acid (PubChem CID 136589159) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is trans-(1R,3R)-3-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,3R)-3-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]cyclohexane-1-carboxylic acid
PubChem CID136589159
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Nametrans-(1R,3R)-3-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]cyclohexane-1-carboxylic acid
SMILESC#CCCC1(CCC(=O)N[C@@H]2CCC[C@@H](C(=O)O)C2)N=N1
InChIInChI=1S/C15H21N3O3/c1-2-3-8-15(17-18-15)9-7-13(19)16-12-6-4-5-11(10-12)14(20)21/h1,11-12H,3-10H2,(H,16,19)(H,20,21)/t11-,12-/m1/s1
InChIKeyOUTKESLFGYJJML-VXGBXAGGSA-N
XLogP2.10
TPSA91.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1S,3S,5S)-3-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]bicyclo[3.1.0]hexane-1-carboxylic acid
CID 136589158
3-(3-but-3-ynyldiazirin-3-yl)-N-(4-pyrazin-2-yloxycyclohexyl)propanamide
CID 166418105
3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(6-morpholin-4-ylpyrimidin-4-yl)piperidin-3-yl]propanamide
CID 166409269
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-(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-yl)propanamide
CID 166428977
1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperidine-2-carboxylic acid
CID 154787644
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-(1-cyclohexyl-2-oxopyrrolidin-3-yl)propanamide
CID 146152941
1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-3-hydroxypiperidine-2-carboxylic acid
CID 167773394
3-(prop-2-ynoylamino)cyclohexane-1-carboxylic acid
CID 63042024
(2R,3R)-1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-2-propan-2-ylpyrrolidine-3-carboxylic acid
CID 167966338
3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(3-imidazol-1-ylpropanoyl)piperidin-4-yl]propanamide
CID 166429938

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-3-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1R,3R)-3-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]cyclohexane-1-carboxylic acid (CID 136589159) is trans-(1R,3R)-3-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,3R)-3-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1R,3R)-3-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]cyclohexane-1-carboxylic acid is C#CCCC1(CCC(=O)N[C@@H]2CCC[C@@H](C(=O)O)C2)N=N1.
What is the InChIKey of trans-(1R,3R)-3-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]cyclohexane-1-carboxylic acid?
The InChIKey is OUTKESLFGYJJML-VXGBXAGGSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-2-3-8-15(17-18-15)9-7-13(19)16-12-6-4-5-11(10-12)14(20)21/h1,11-12H,3-10H2,(H,16,19)(H,20,21)/t11-,12-/m1/s1.
What are the key properties of trans-(1R,3R)-3-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]cyclohexane-1-carboxylic acid?
trans-(1R,3R)-3-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]cyclohexane-1-carboxylic acid has a molecular weight of 291.35 g/mol, XLogP of 2.10, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3R)-3-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 136589159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).