3-(3-but-3-ynyldiazirin-3-yl)-N-[(3S)-1-[(2-oxo-1,3-oxazolidin-5-yl)methyl]pyrrolidin-3-yl]propanamide

C16H23N5O3 — CID 166418043

IUPAC3-(3-but-3-ynyldiazirin-3-yl)-N-[(3S)-1-[(2-oxo-1,3-oxazolidin-5-yl)methyl]pyrrolidin-3-yl]propanamide
SMILESC#CCCC1(CCC(=O)N[C@H]2CCN(CC3CNC(=O)O3)C2)N=N1
InChIInChI=1S/C16H23N5O3/c1-2-3-6-16(19-20-16)7-4-14(22)18-12-5-8-21(10-12)11-13-9-17-15(23)24-13/h1,12-13H,3-11H2,(H,17,23)(H,18,22)/t12-,13?/m0/s1
InChIKeyHTCYGWYXZMUNJH-UEWDXFNNSA-N
MW333.39 g/mol
LogP0.64
Rot. Bonds8

About 3-(3-but-3-ynyldiazirin-3-yl)-N-[(3S)-1-[(2-oxo-1,3-oxazolidin-5-yl)methyl]pyrrolidin-3-yl]propanamide

3-(3-but-3-ynyldiazirin-3-yl)-N-[(3S)-1-[(2-oxo-1,3-oxazolidin-5-yl)methyl]pyrrolidin-3-yl]propanamide (PubChem CID 166418043) has the molecular formula C16H23N5O3 and a molecular weight of 333.39 g/mol. Its IUPAC name is 3-(3-but-3-ynyldiazirin-3-yl)-N-[(3S)-1-[(2-oxo-1,3-oxazolidin-5-yl)methyl]pyrrolidin-3-yl]propanamide.

Molecular Properties

Compound Name3-(3-but-3-ynyldiazirin-3-yl)-N-[(3S)-1-[(2-oxo-1,3-oxazolidin-5-yl)methyl]pyrrolidin-3-yl]propanamide
PubChem CID166418043
Molecular FormulaC16H23N5O3
Molecular Weight333.39 g/mol
Exact Mass333.18
IUPAC Name3-(3-but-3-ynyldiazirin-3-yl)-N-[(3S)-1-[(2-oxo-1,3-oxazolidin-5-yl)methyl]pyrrolidin-3-yl]propanamide
SMILESC#CCCC1(CCC(=O)N[C@H]2CCN(CC3CNC(=O)O3)C2)N=N1
InChIInChI=1S/C16H23N5O3/c1-2-3-6-16(19-20-16)7-4-14(22)18-12-5-8-21(10-12)11-13-9-17-15(23)24-13/h1,12-13H,3-11H2,(H,17,23)(H,18,22)/t12-,13?/m0/s1
InChIKeyHTCYGWYXZMUNJH-UEWDXFNNSA-N
XLogP0.64
TPSA95.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[[3-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]pyrrolidin-1-yl]methyl]-1-methylpyrazole-3-carboxamide
CID 166423291
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-[(3-methoxyphenyl)methyl]piperidin-4-yl]propanamide
CID 154783215
3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(6-morpholin-4-ylpyrimidin-4-yl)piperidin-3-yl]propanamide
CID 166409269
trans-(1R,3R)-3-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]cyclohexane-1-carboxylic acid
CID 136589159
3-(3-but-3-ynyldiazirin-3-yl)-N-[[1-(cyclopropylmethyl)piperidin-3-yl]methyl]propanamide
CID 166418078
3-(3-but-3-ynyldiazirin-3-yl)-N-(1-cyclohexyl-2-oxopyrrolidin-3-yl)propanamide
CID 146152941
3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(3-imidazol-1-ylpropanoyl)piperidin-4-yl]propanamide
CID 166429938
(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-[1-(3,5-dimethoxyphenyl)-2-oxopyrrolidin-3-yl]propanamide
CID 166417864
3-(3-but-3-ynyldiazirin-3-yl)-N-(4-pyrazin-2-yloxycyclohexyl)propanamide
CID 166418105
3-(3-but-3-ynyldiazirin-3-yl)-N-[(1-cyclopropylpyrrolidin-3-yl)methyl]propanamide
CID 154783461

Frequently Asked Questions

What is the IUPAC name of 3-(3-but-3-ynyldiazirin-3-yl)-N-[(3S)-1-[(2-oxo-1,3-oxazolidin-5-yl)methyl]pyrrolidin-3-yl]propanamide?
The IUPAC name of 3-(3-but-3-ynyldiazirin-3-yl)-N-[(3S)-1-[(2-oxo-1,3-oxazolidin-5-yl)methyl]pyrrolidin-3-yl]propanamide (CID 166418043) is 3-(3-but-3-ynyldiazirin-3-yl)-N-[(3S)-1-[(2-oxo-1,3-oxazolidin-5-yl)methyl]pyrrolidin-3-yl]propanamide.
What is the SMILES notation for 3-(3-but-3-ynyldiazirin-3-yl)-N-[(3S)-1-[(2-oxo-1,3-oxazolidin-5-yl)methyl]pyrrolidin-3-yl]propanamide?
The canonical SMILES for 3-(3-but-3-ynyldiazirin-3-yl)-N-[(3S)-1-[(2-oxo-1,3-oxazolidin-5-yl)methyl]pyrrolidin-3-yl]propanamide is C#CCCC1(CCC(=O)N[C@H]2CCN(CC3CNC(=O)O3)C2)N=N1.
What is the InChIKey of 3-(3-but-3-ynyldiazirin-3-yl)-N-[(3S)-1-[(2-oxo-1,3-oxazolidin-5-yl)methyl]pyrrolidin-3-yl]propanamide?
The InChIKey is HTCYGWYXZMUNJH-UEWDXFNNSA-N. The full InChI is InChI=1S/C16H23N5O3/c1-2-3-6-16(19-20-16)7-4-14(22)18-12-5-8-21(10-12)11-13-9-17-15(23)24-13/h1,12-13H,3-11H2,(H,17,23)(H,18,22)/t12-,13?/m0/s1.
What are the key properties of 3-(3-but-3-ynyldiazirin-3-yl)-N-[(3S)-1-[(2-oxo-1,3-oxazolidin-5-yl)methyl]pyrrolidin-3-yl]propanamide?
3-(3-but-3-ynyldiazirin-3-yl)-N-[(3S)-1-[(2-oxo-1,3-oxazolidin-5-yl)methyl]pyrrolidin-3-yl]propanamide has a molecular weight of 333.39 g/mol, XLogP of 0.64, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-but-3-ynyldiazirin-3-yl)-N-[(3S)-1-[(2-oxo-1,3-oxazolidin-5-yl)methyl]pyrrolidin-3-yl]propanamide is sourced from PubChem (CID 166418043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).