(E)-5-[methyl-[(3S)-oxolan-3-yl]amino]pent-3-en-2-one

C10H17NO2 — CID 126728860

IUPAC(E)-5-[methyl-[(3S)-oxolan-3-yl]amino]pent-3-en-2-one
SMILESCC(=O)/C=C/CN(C)[C@H]1CCOC1
InChIInChI=1S/C10H17NO2/c1-9(12)4-3-6-11(2)10-5-7-13-8-10/h3-4,10H,5-8H2,1-2H3/b4-3+/t10-/m0/s1
InChIKeyIOQAVSADYMXSQA-FSIBCCDJSA-N
MW183.25 g/mol
LogP0.85
Rot. Bonds4

About (E)-5-[methyl-[(3S)-oxolan-3-yl]amino]pent-3-en-2-one

(E)-5-[methyl-[(3S)-oxolan-3-yl]amino]pent-3-en-2-one (PubChem CID 126728860) has the molecular formula C10H17NO2 and a molecular weight of 183.25 g/mol. Its IUPAC name is (E)-5-[methyl-[(3S)-oxolan-3-yl]amino]pent-3-en-2-one.

Molecular Properties

Compound Name(E)-5-[methyl-[(3S)-oxolan-3-yl]amino]pent-3-en-2-one
PubChem CID126728860
Molecular FormulaC10H17NO2
Molecular Weight183.25 g/mol
Exact Mass183.13
IUPAC Name(E)-5-[methyl-[(3S)-oxolan-3-yl]amino]pent-3-en-2-one
SMILESCC(=O)/C=C/CN(C)[C@H]1CCOC1
InChIInChI=1S/C10H17NO2/c1-9(12)4-3-6-11(2)10-5-7-13-8-10/h3-4,10H,5-8H2,1-2H3/b4-3+/t10-/m0/s1
InChIKeyIOQAVSADYMXSQA-FSIBCCDJSA-N
XLogP0.85
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-5-[methyl-[(3S)-oxolan-3-yl]amino]pent-3-en-2-one?
The IUPAC name of (E)-5-[methyl-[(3S)-oxolan-3-yl]amino]pent-3-en-2-one (CID 126728860) is (E)-5-[methyl-[(3S)-oxolan-3-yl]amino]pent-3-en-2-one.
What is the SMILES notation for (E)-5-[methyl-[(3S)-oxolan-3-yl]amino]pent-3-en-2-one?
The canonical SMILES for (E)-5-[methyl-[(3S)-oxolan-3-yl]amino]pent-3-en-2-one is CC(=O)/C=C/CN(C)[C@H]1CCOC1.
What is the InChIKey of (E)-5-[methyl-[(3S)-oxolan-3-yl]amino]pent-3-en-2-one?
The InChIKey is IOQAVSADYMXSQA-FSIBCCDJSA-N. The full InChI is InChI=1S/C10H17NO2/c1-9(12)4-3-6-11(2)10-5-7-13-8-10/h3-4,10H,5-8H2,1-2H3/b4-3+/t10-/m0/s1.
What are the key properties of (E)-5-[methyl-[(3S)-oxolan-3-yl]amino]pent-3-en-2-one?
(E)-5-[methyl-[(3S)-oxolan-3-yl]amino]pent-3-en-2-one has a molecular weight of 183.25 g/mol, XLogP of 0.85, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-[methyl-[(3S)-oxolan-3-yl]amino]pent-3-en-2-one is sourced from PubChem (CID 126728860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).