(Z)-2-(4,5-dihydro-1H-imidazol-2-yl)-3-hydroxy-N-[[(2S)-oxolan-2-yl]methyl]but-2-enamide

C12H19N3O3 — CID 137034882

IUPAC(Z)-2-(4,5-dihydro-1H-imidazol-2-yl)-3-hydroxy-N-[[(2S)-oxolan-2-yl]methyl]but-2-enamide
SMILESC/C(O)=C(/C(=O)NC[C@@H]1CCCO1)C1=NCCN1
InChIInChI=1S/C12H19N3O3/c1-8(16)10(11-13-4-5-14-11)12(17)15-7-9-3-2-6-18-9/h9,16H,2-7H2,1H3,(H,13,14)(H,15,17)/b10-8-/t9-/m0/s1
InChIKeyVIILOWJLOGETEW-CUQRQBARSA-N
MW253.30 g/mol
LogP0.12
Rot. Bonds4

About (Z)-2-(4,5-dihydro-1H-imidazol-2-yl)-3-hydroxy-N-[[(2S)-oxolan-2-yl]methyl]but-2-enamide

(Z)-2-(4,5-dihydro-1H-imidazol-2-yl)-3-hydroxy-N-[[(2S)-oxolan-2-yl]methyl]but-2-enamide (PubChem CID 137034882) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is (Z)-2-(4,5-dihydro-1H-imidazol-2-yl)-3-hydroxy-N-[[(2S)-oxolan-2-yl]methyl]but-2-enamide.

Molecular Properties

Compound Name(Z)-2-(4,5-dihydro-1H-imidazol-2-yl)-3-hydroxy-N-[[(2S)-oxolan-2-yl]methyl]but-2-enamide
PubChem CID137034882
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Name(Z)-2-(4,5-dihydro-1H-imidazol-2-yl)-3-hydroxy-N-[[(2S)-oxolan-2-yl]methyl]but-2-enamide
SMILESC/C(O)=C(/C(=O)NC[C@@H]1CCCO1)C1=NCCN1
InChIInChI=1S/C12H19N3O3/c1-8(16)10(11-13-4-5-14-11)12(17)15-7-9-3-2-6-18-9/h9,16H,2-7H2,1H3,(H,13,14)(H,15,17)/b10-8-/t9-/m0/s1
InChIKeyVIILOWJLOGETEW-CUQRQBARSA-N
XLogP0.12
TPSA82.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 50.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 6565893
[(2S)-oxolan-2-yl]methylcarbamic acid
CID 69040354
N'-[[(2R)-oxolan-2-yl]methyl]-N-propyloxamide
CID 2290769
N-[2-(dimethylamino)ethyl]-N'-(oxolan-2-ylmethyl)oxamide
CID 3156704
N'-(4-acetamidophenyl)-N-[[(2S)-oxolan-2-yl]methyl]oxamide
CID 7379139
2-methyl-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 40531863
N'-benzyl-N-(oxolan-2-ylmethyl)oxamide
CID 21211581
N-[[(2R)-oxolan-2-yl]methyl]-N'-pyridin-4-yloxamide
CID 41453086
3-methyl-2-(oxolan-2-ylmethylcarbamoylamino)butanoic acid
CID 3352161
N-(oxolan-2-ylmethyl)-N'-phenyloxamide
CID 3114289
2-(oxolan-2-ylmethylcarbamoylamino)butanoic acid
CID 61191777
1-(oxolan-2-ylmethyl)-3-[(E)-2,3,3-trimethylbut-1-enyl]urea
CID 108914981

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(4,5-dihydro-1H-imidazol-2-yl)-3-hydroxy-N-[[(2S)-oxolan-2-yl]methyl]but-2-enamide?
The IUPAC name of (Z)-2-(4,5-dihydro-1H-imidazol-2-yl)-3-hydroxy-N-[[(2S)-oxolan-2-yl]methyl]but-2-enamide (CID 137034882) is (Z)-2-(4,5-dihydro-1H-imidazol-2-yl)-3-hydroxy-N-[[(2S)-oxolan-2-yl]methyl]but-2-enamide.
What is the SMILES notation for (Z)-2-(4,5-dihydro-1H-imidazol-2-yl)-3-hydroxy-N-[[(2S)-oxolan-2-yl]methyl]but-2-enamide?
The canonical SMILES for (Z)-2-(4,5-dihydro-1H-imidazol-2-yl)-3-hydroxy-N-[[(2S)-oxolan-2-yl]methyl]but-2-enamide is C/C(O)=C(/C(=O)NC[C@@H]1CCCO1)C1=NCCN1.
What is the InChIKey of (Z)-2-(4,5-dihydro-1H-imidazol-2-yl)-3-hydroxy-N-[[(2S)-oxolan-2-yl]methyl]but-2-enamide?
The InChIKey is VIILOWJLOGETEW-CUQRQBARSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-8(16)10(11-13-4-5-14-11)12(17)15-7-9-3-2-6-18-9/h9,16H,2-7H2,1H3,(H,13,14)(H,15,17)/b10-8-/t9-/m0/s1.
What are the key properties of (Z)-2-(4,5-dihydro-1H-imidazol-2-yl)-3-hydroxy-N-[[(2S)-oxolan-2-yl]methyl]but-2-enamide?
(Z)-2-(4,5-dihydro-1H-imidazol-2-yl)-3-hydroxy-N-[[(2S)-oxolan-2-yl]methyl]but-2-enamide has a molecular weight of 253.30 g/mol, XLogP of 0.12, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(4,5-dihydro-1H-imidazol-2-yl)-3-hydroxy-N-[[(2S)-oxolan-2-yl]methyl]but-2-enamide is sourced from PubChem (CID 137034882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).