1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]hept-5-en-2-yl 2-formamidoacetate

C19H31NO5 — CID 173122462

IUPAC1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]hept-5-en-2-yl 2-formamidoacetate
SMILESCC=CCCC(C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)CNC=O
InChIInChI=1S/C19H31NO5/c1-3-5-7-9-11-16-17(25-19(16)23)12-15(10-8-6-4-2)24-18(22)13-20-14-21/h4,6,14-17H,3,5,7-13H2,1-2H3,(H,20,21)/t15?,16-,17-/m0/s1
InChIKeyYEWKKVDDJYHYSQ-BSOSBYQFSA-N
MW353.46 g/mol
LogP2.90
Rot. Bonds14

About 1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]hept-5-en-2-yl 2-formamidoacetate

1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]hept-5-en-2-yl 2-formamidoacetate (PubChem CID 173122462) has the molecular formula C19H31NO5 and a molecular weight of 353.46 g/mol. Its IUPAC name is 1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]hept-5-en-2-yl 2-formamidoacetate.

Molecular Properties

Compound Name1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]hept-5-en-2-yl 2-formamidoacetate
PubChem CID173122462
Molecular FormulaC19H31NO5
Molecular Weight353.46 g/mol
Exact Mass353.22
IUPAC Name1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]hept-5-en-2-yl 2-formamidoacetate
SMILESCC=CCCC(C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)CNC=O
InChIInChI=1S/C19H31NO5/c1-3-5-7-9-11-16-17(25-19(16)23)12-15(10-8-6-4-2)24-18(22)13-20-14-21/h4,6,14-17H,3,5,7-13H2,1-2H3,(H,20,21)/t15?,16-,17-/m0/s1
InChIKeyYEWKKVDDJYHYSQ-BSOSBYQFSA-N
XLogP2.90
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'four_member_lactones', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]hept-5-en-2-yl 2-formamidoacetate with MolForge

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Launch Full Analysis

Related Compounds

[(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] 10-amino-10-oxodecanoate
CID 54236955
1-(3-hexyl-4-oxooxetan-2-yl)heptan-2-yl 2-formamido-3-methylbutanoate
CID 10222470
(3S,4S)-3-hexyl-4-[(E,2R)-2-hydroxytridec-5-enyl]oxetan-2-one
CID 101414834
1-[(2R,3R)-3-hexyl-4-oxooxetan-2-yl]hex-5-en-2-yl (2S)-2-formamido-4-methylpentanoate
CID 54151622
[(2R)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] 2-formamido-4-methylpentanoate
CID 59434861
[(2R)-1-[(2R,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] (2R)-2-formamido-4-methylpentanoate
CID 58648986
(3S,4S)-3-hexyl-4-[(E,2R)-2-hydroxynon-5-enyl]oxetan-2-one
CID 89185571
[(2S,4E,7E)-1-(3-hexyl-4-oxooxetan-2-yl)trideca-4,7-dien-2-yl] (2S)-2-formamido-3-methylpentanoate
CID 6438672
1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl formate;hydrate
CID 174860425
methyl 8-[(2R,3R)-2-octyl-4-oxooxetan-3-yl]octanoate;methyl 8-[(2S,3S)-3-octyl-4-oxooxetan-2-yl]octanoate
CID 158069393
[(2S,4Z,7Z)-1-[(2S,3S)-3-(5-methylhexyl)-4-oxooxetan-2-yl]trideca-4,7-dien-2-yl] (2S)-2-formamido-4-methylpentanoate
CID 11038467
(3S,4S)-3-hexyl-4-[(2R)-2-hydroxypentadecyl]oxetan-2-one;[(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]pentadecan-2-yl] (2S)-2-formamido-3-phenylpropanoate
CID 159387625

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]hept-5-en-2-yl 2-formamidoacetate?
The IUPAC name of 1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]hept-5-en-2-yl 2-formamidoacetate (CID 173122462) is 1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]hept-5-en-2-yl 2-formamidoacetate.
What is the SMILES notation for 1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]hept-5-en-2-yl 2-formamidoacetate?
The canonical SMILES for 1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]hept-5-en-2-yl 2-formamidoacetate is CC=CCCC(C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)CNC=O.
What is the InChIKey of 1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]hept-5-en-2-yl 2-formamidoacetate?
The InChIKey is YEWKKVDDJYHYSQ-BSOSBYQFSA-N. The full InChI is InChI=1S/C19H31NO5/c1-3-5-7-9-11-16-17(25-19(16)23)12-15(10-8-6-4-2)24-18(22)13-20-14-21/h4,6,14-17H,3,5,7-13H2,1-2H3,(H,20,21)/t15?,16-,17-/m0/s1.
What are the key properties of 1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]hept-5-en-2-yl 2-formamidoacetate?
1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]hept-5-en-2-yl 2-formamidoacetate has a molecular weight of 353.46 g/mol, XLogP of 2.90, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]hept-5-en-2-yl 2-formamidoacetate is sourced from PubChem (CID 173122462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).