1-[5-(methoxymethyl)-3-methyloxolan-2-yl]-3-methyl-1-[(Z)-3-oxoprop-1-enyl]urea

C12H20N2O4 — CID 144828931

IUPAC1-[5-(methoxymethyl)-3-methyloxolan-2-yl]-3-methyl-1-[(Z)-3-oxoprop-1-enyl]urea
SMILESCNC(=O)N(/C=C\C=O)C1OC(COC)CC1C
InChIInChI=1S/C12H20N2O4/c1-9-7-10(8-17-3)18-11(9)14(5-4-6-15)12(16)13-2/h4-6,9-11H,7-8H2,1-3H3,(H,13,16)/b5-4-
InChIKeyCZEIGSQJUAIEMA-PLNGDYQASA-N
MW256.30 g/mol
LogP0.74
Rot. Bonds5

About 1-[5-(methoxymethyl)-3-methyloxolan-2-yl]-3-methyl-1-[(Z)-3-oxoprop-1-enyl]urea

1-[5-(methoxymethyl)-3-methyloxolan-2-yl]-3-methyl-1-[(Z)-3-oxoprop-1-enyl]urea (PubChem CID 144828931) has the molecular formula C12H20N2O4 and a molecular weight of 256.30 g/mol. Its IUPAC name is 1-[5-(methoxymethyl)-3-methyloxolan-2-yl]-3-methyl-1-[(Z)-3-oxoprop-1-enyl]urea.

Molecular Properties

Compound Name1-[5-(methoxymethyl)-3-methyloxolan-2-yl]-3-methyl-1-[(Z)-3-oxoprop-1-enyl]urea
PubChem CID144828931
Molecular FormulaC12H20N2O4
Molecular Weight256.30 g/mol
Exact Mass256.14
IUPAC Name1-[5-(methoxymethyl)-3-methyloxolan-2-yl]-3-methyl-1-[(Z)-3-oxoprop-1-enyl]urea
SMILESCNC(=O)N(/C=C\C=O)C1OC(COC)CC1C
InChIInChI=1S/C12H20N2O4/c1-9-7-10(8-17-3)18-11(9)14(5-4-6-15)12(16)13-2/h4-6,9-11H,7-8H2,1-3H3,(H,13,16)/b5-4-
InChIKeyCZEIGSQJUAIEMA-PLNGDYQASA-N
XLogP0.74
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl (2S)-2-[[[4-(4-methoxyphenyl)phenoxy]-[[4-methyl-5-[methylcarbamoyl-[(Z)-3-oxoprop-1-enyl]amino]oxolan-2-yl]methoxy]phosphanyl]amino]propanoate
CID 130462097
1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methyl-1-[(Z)-3-oxoprop-1-enyl]urea
CID 156640153
ethane;[5-[methylcarbamoyl-[(Z)-3-oxoprop-1-enyl]amino]oxolan-2-yl]methyl 2-methylpropanoate
CID 164540235
1-[(2R,3R,4S)-4-amino-3-hydroxy-5,5-bis(hydroxymethyl)oxolan-2-yl]-3-methyl-1-[(Z)-3-oxoprop-1-enyl]urea
CID 121487183
1-[(2R,3E,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyiminooxolan-2-yl]-3-methyl-1-[(Z)-3-oxoprop-1-enyl]urea
CID 121487271
1-[(2R,3R,5S)-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]-3-methyl-1-[(Z)-2-methyl-3-oxoprop-1-enyl]urea
CID 121487154
CID 20677838
CID 20677838
3-[formyl-[3-methyl-5-[(1-oxopropan-2-ylamino)phosphanyloxymethyl]oxolan-2-yl]amino]-N-methylpropanamide
CID 134425265
2-[6-(methoxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid
CID 18716202
[[5-[[(E)-2-fluoro-3-formamido-3-oxoprop-1-enyl]-methylamino]-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 144853823
1-[(1E)-3-fluoro-2-formylbuta-1,3-dienyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methylurea
CID 121487195
1-[(E)-2-chloro-3-oxoprop-1-enyl]-1-[5-(hydroxymethyl)oxolan-2-yl]-3-methylurea;difluoromethane
CID 144900365

Frequently Asked Questions

What is the IUPAC name of 1-[5-(methoxymethyl)-3-methyloxolan-2-yl]-3-methyl-1-[(Z)-3-oxoprop-1-enyl]urea?
The IUPAC name of 1-[5-(methoxymethyl)-3-methyloxolan-2-yl]-3-methyl-1-[(Z)-3-oxoprop-1-enyl]urea (CID 144828931) is 1-[5-(methoxymethyl)-3-methyloxolan-2-yl]-3-methyl-1-[(Z)-3-oxoprop-1-enyl]urea.
What is the SMILES notation for 1-[5-(methoxymethyl)-3-methyloxolan-2-yl]-3-methyl-1-[(Z)-3-oxoprop-1-enyl]urea?
The canonical SMILES for 1-[5-(methoxymethyl)-3-methyloxolan-2-yl]-3-methyl-1-[(Z)-3-oxoprop-1-enyl]urea is CNC(=O)N(/C=C\C=O)C1OC(COC)CC1C.
What is the InChIKey of 1-[5-(methoxymethyl)-3-methyloxolan-2-yl]-3-methyl-1-[(Z)-3-oxoprop-1-enyl]urea?
The InChIKey is CZEIGSQJUAIEMA-PLNGDYQASA-N. The full InChI is InChI=1S/C12H20N2O4/c1-9-7-10(8-17-3)18-11(9)14(5-4-6-15)12(16)13-2/h4-6,9-11H,7-8H2,1-3H3,(H,13,16)/b5-4-.
What are the key properties of 1-[5-(methoxymethyl)-3-methyloxolan-2-yl]-3-methyl-1-[(Z)-3-oxoprop-1-enyl]urea?
1-[5-(methoxymethyl)-3-methyloxolan-2-yl]-3-methyl-1-[(Z)-3-oxoprop-1-enyl]urea has a molecular weight of 256.30 g/mol, XLogP of 0.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(methoxymethyl)-3-methyloxolan-2-yl]-3-methyl-1-[(Z)-3-oxoprop-1-enyl]urea is sourced from PubChem (CID 144828931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).