3-[[(2S)-4-hydroxybutan-2-yl]amino]cyclohex-2-en-1-one

C10H17NO2 — CID 102518338

IUPAC3-[[(2S)-4-hydroxybutan-2-yl]amino]cyclohex-2-en-1-one
SMILESC[C@@H](CCO)NC1=CC(=O)CCC1
InChIInChI=1S/C10H17NO2/c1-8(5-6-12)11-9-3-2-4-10(13)7-9/h7-8,11-12H,2-6H2,1H3/t8-/m0/s1
InChIKeySMOYMMYGKKEUAE-QMMMGPOBSA-N
MW183.25 g/mol
LogP0.98
Rot. Bonds4

About 3-[[(2S)-4-hydroxybutan-2-yl]amino]cyclohex-2-en-1-one

3-[[(2S)-4-hydroxybutan-2-yl]amino]cyclohex-2-en-1-one (PubChem CID 102518338) has the molecular formula C10H17NO2 and a molecular weight of 183.25 g/mol. Its IUPAC name is 3-[[(2S)-4-hydroxybutan-2-yl]amino]cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-[[(2S)-4-hydroxybutan-2-yl]amino]cyclohex-2-en-1-one
PubChem CID102518338
Molecular FormulaC10H17NO2
Molecular Weight183.25 g/mol
Exact Mass183.13
IUPAC Name3-[[(2S)-4-hydroxybutan-2-yl]amino]cyclohex-2-en-1-one
SMILESC[C@@H](CCO)NC1=CC(=O)CCC1
InChIInChI=1S/C10H17NO2/c1-8(5-6-12)11-9-3-2-4-10(13)7-9/h7-8,11-12H,2-6H2,1H3/t8-/m0/s1
InChIKeySMOYMMYGKKEUAE-QMMMGPOBSA-N
XLogP0.98
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-4-hydroxybutan-2-yl]amino]cyclohex-2-en-1-one?
The IUPAC name of 3-[[(2S)-4-hydroxybutan-2-yl]amino]cyclohex-2-en-1-one (CID 102518338) is 3-[[(2S)-4-hydroxybutan-2-yl]amino]cyclohex-2-en-1-one.
What is the SMILES notation for 3-[[(2S)-4-hydroxybutan-2-yl]amino]cyclohex-2-en-1-one?
The canonical SMILES for 3-[[(2S)-4-hydroxybutan-2-yl]amino]cyclohex-2-en-1-one is C[C@@H](CCO)NC1=CC(=O)CCC1.
What is the InChIKey of 3-[[(2S)-4-hydroxybutan-2-yl]amino]cyclohex-2-en-1-one?
The InChIKey is SMOYMMYGKKEUAE-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H17NO2/c1-8(5-6-12)11-9-3-2-4-10(13)7-9/h7-8,11-12H,2-6H2,1H3/t8-/m0/s1.
What are the key properties of 3-[[(2S)-4-hydroxybutan-2-yl]amino]cyclohex-2-en-1-one?
3-[[(2S)-4-hydroxybutan-2-yl]amino]cyclohex-2-en-1-one has a molecular weight of 183.25 g/mol, XLogP of 0.98, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-4-hydroxybutan-2-yl]amino]cyclohex-2-en-1-one is sourced from PubChem (CID 102518338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).