(2S,3R)-3-chloro-2-methyl-1-morpholin-4-ylpent-4-en-1-one

C10H16ClNO2 — CID 59880347

IUPAC(2S,3R)-3-chloro-2-methyl-1-morpholin-4-ylpent-4-en-1-one
SMILESC=C[C@@H](Cl)[C@@H](C)C(=O)N1CCOCC1
InChIInChI=1S/C10H16ClNO2/c1-3-9(11)8(2)10(13)12-4-6-14-7-5-12/h3,8-9H,1,4-7H2,2H3/t8-,9-/m1/s1
InChIKeyFOKYHGFOJAIYQQ-RKDXNWHRSA-N
MW217.70 g/mol
LogP1.27
Rot. Bonds3

About (2S,3R)-3-chloro-2-methyl-1-morpholin-4-ylpent-4-en-1-one

(2S,3R)-3-chloro-2-methyl-1-morpholin-4-ylpent-4-en-1-one (PubChem CID 59880347) has the molecular formula C10H16ClNO2 and a molecular weight of 217.70 g/mol. Its IUPAC name is (2S,3R)-3-chloro-2-methyl-1-morpholin-4-ylpent-4-en-1-one.

Molecular Properties

Compound Name(2S,3R)-3-chloro-2-methyl-1-morpholin-4-ylpent-4-en-1-one
PubChem CID59880347
Molecular FormulaC10H16ClNO2
Molecular Weight217.70 g/mol
Exact Mass217.09
IUPAC Name(2S,3R)-3-chloro-2-methyl-1-morpholin-4-ylpent-4-en-1-one
SMILESC=C[C@@H](Cl)[C@@H](C)C(=O)N1CCOCC1
InChIInChI=1S/C10H16ClNO2/c1-3-9(11)8(2)10(13)12-4-6-14-7-5-12/h3,8-9H,1,4-7H2,2H3/t8-,9-/m1/s1
InChIKeyFOKYHGFOJAIYQQ-RKDXNWHRSA-N
XLogP1.27
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.70
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-chloro-2-methyl-1-morpholin-4-ylpent-4-en-1-one?
The IUPAC name of (2S,3R)-3-chloro-2-methyl-1-morpholin-4-ylpent-4-en-1-one (CID 59880347) is (2S,3R)-3-chloro-2-methyl-1-morpholin-4-ylpent-4-en-1-one.
What is the SMILES notation for (2S,3R)-3-chloro-2-methyl-1-morpholin-4-ylpent-4-en-1-one?
The canonical SMILES for (2S,3R)-3-chloro-2-methyl-1-morpholin-4-ylpent-4-en-1-one is C=C[C@@H](Cl)[C@@H](C)C(=O)N1CCOCC1.
What is the InChIKey of (2S,3R)-3-chloro-2-methyl-1-morpholin-4-ylpent-4-en-1-one?
The InChIKey is FOKYHGFOJAIYQQ-RKDXNWHRSA-N. The full InChI is InChI=1S/C10H16ClNO2/c1-3-9(11)8(2)10(13)12-4-6-14-7-5-12/h3,8-9H,1,4-7H2,2H3/t8-,9-/m1/s1.
What are the key properties of (2S,3R)-3-chloro-2-methyl-1-morpholin-4-ylpent-4-en-1-one?
(2S,3R)-3-chloro-2-methyl-1-morpholin-4-ylpent-4-en-1-one has a molecular weight of 217.70 g/mol, XLogP of 1.27, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-chloro-2-methyl-1-morpholin-4-ylpent-4-en-1-one is sourced from PubChem (CID 59880347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).