[(Z)-1-[(2S,4S)-5-oxo-4-pentyloxolan-2-yl]ethylideneamino]urea

C12H21N3O3 — CID 7336108

IUPAC[(Z)-1-[(2S,4S)-5-oxo-4-pentyloxolan-2-yl]ethylideneamino]urea
SMILESCCCCC[C@H]1C[C@@H](/C(C)=N\NC(N)=O)OC1=O
InChIInChI=1S/C12H21N3O3/c1-3-4-5-6-9-7-10(18-11(9)16)8(2)14-15-12(13)17/h9-10H,3-7H2,1-2H3,(H3,13,15,17)/b14-8-/t9-,10-/m0/s1
InChIKeyRLTYDGPKBJKGAE-VMKDRBRPSA-N
MW255.32 g/mol
LogP1.54
Rot. Bonds6

About [(Z)-1-[(2S,4S)-5-oxo-4-pentyloxolan-2-yl]ethylideneamino]urea

[(Z)-1-[(2S,4S)-5-oxo-4-pentyloxolan-2-yl]ethylideneamino]urea (PubChem CID 7336108) has the molecular formula C12H21N3O3 and a molecular weight of 255.32 g/mol. Its IUPAC name is [(Z)-1-[(2S,4S)-5-oxo-4-pentyloxolan-2-yl]ethylideneamino]urea.

Molecular Properties

Compound Name[(Z)-1-[(2S,4S)-5-oxo-4-pentyloxolan-2-yl]ethylideneamino]urea
PubChem CID7336108
Molecular FormulaC12H21N3O3
Molecular Weight255.32 g/mol
Exact Mass255.16
IUPAC Name[(Z)-1-[(2S,4S)-5-oxo-4-pentyloxolan-2-yl]ethylideneamino]urea
SMILESCCCCC[C@H]1C[C@@H](/C(C)=N\NC(N)=O)OC1=O
InChIInChI=1S/C12H21N3O3/c1-3-4-5-6-9-7-10(18-11(9)16)8(2)14-15-12(13)17/h9-10H,3-7H2,1-2H3,(H3,13,15,17)/b14-8-/t9-,10-/m0/s1
InChIKeyRLTYDGPKBJKGAE-VMKDRBRPSA-N
XLogP1.54
TPSA93.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(Z)-1-(4-hexyl-5-oxooxolan-2-yl)ethylideneamino]urea
CID 6140667
[(Z)-1-[(2S,4R)-4-butyl-5-oxooxolan-2-yl]ethylideneamino]urea
CID 7303677
[(Z)-1-[(2S,4R)-4-ethyl-5-oxooxolan-2-yl]ethylideneamino]urea
CID 6542954
[(Z)-1-[(2R,4R)-5-oxo-4-phenyloxolan-2-yl]ethylideneamino]urea
CID 5405573
(3R)-5-methyl-3-pentyloxolan-2-one
CID 89288605
5-methyl-3-nonyloxolan-2-one
CID 143081065
5-hydroxy-3-undecyloxolan-2-one
CID 10199009
5-oxo-4-propyloxolane-2-carboxylic acid
CID 67541536
S-[[(2S,4R)-4-heptyl-5-oxooxolan-2-yl]methyl] ethanethioate
CID 11022039
3-butyl-5-methyloxolan-2-one;ethane
CID 143288540
[(E)-1-[(2R,4S)-4-butyl-2-methyl-5-oxooxolan-2-yl]ethylideneamino]thiourea
CID 7302139
(3R,5S)-3-heptyl-5-(iodomethyl)oxolan-2-one
CID 10990947

Frequently Asked Questions

What is the IUPAC name of [(Z)-1-[(2S,4S)-5-oxo-4-pentyloxolan-2-yl]ethylideneamino]urea?
The IUPAC name of [(Z)-1-[(2S,4S)-5-oxo-4-pentyloxolan-2-yl]ethylideneamino]urea (CID 7336108) is [(Z)-1-[(2S,4S)-5-oxo-4-pentyloxolan-2-yl]ethylideneamino]urea.
What is the SMILES notation for [(Z)-1-[(2S,4S)-5-oxo-4-pentyloxolan-2-yl]ethylideneamino]urea?
The canonical SMILES for [(Z)-1-[(2S,4S)-5-oxo-4-pentyloxolan-2-yl]ethylideneamino]urea is CCCCC[C@H]1C[C@@H](/C(C)=N\NC(N)=O)OC1=O.
What is the InChIKey of [(Z)-1-[(2S,4S)-5-oxo-4-pentyloxolan-2-yl]ethylideneamino]urea?
The InChIKey is RLTYDGPKBJKGAE-VMKDRBRPSA-N. The full InChI is InChI=1S/C12H21N3O3/c1-3-4-5-6-9-7-10(18-11(9)16)8(2)14-15-12(13)17/h9-10H,3-7H2,1-2H3,(H3,13,15,17)/b14-8-/t9-,10-/m0/s1.
What are the key properties of [(Z)-1-[(2S,4S)-5-oxo-4-pentyloxolan-2-yl]ethylideneamino]urea?
[(Z)-1-[(2S,4S)-5-oxo-4-pentyloxolan-2-yl]ethylideneamino]urea has a molecular weight of 255.32 g/mol, XLogP of 1.54, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-1-[(2S,4S)-5-oxo-4-pentyloxolan-2-yl]ethylideneamino]urea is sourced from PubChem (CID 7336108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).