(2S)-2-[[(1S,4S)-3-fluoro-4-methylcyclohex-2-en-1-yl]amino]butane-1,2-diol

C11H20FNO2 — CID 171475187

IUPAC(2S)-2-[[(1S,4S)-3-fluoro-4-methylcyclohex-2-en-1-yl]amino]butane-1,2-diol
SMILESCC[C@](O)(CO)N[C@@H]1C=C(F)[C@@H](C)CC1
InChIInChI=1S/C11H20FNO2/c1-3-11(15,7-14)13-9-5-4-8(2)10(12)6-9/h6,8-9,13-15H,3-5,7H2,1-2H3/t8-,9-,11-/m0/s1
InChIKeyMQIFPWSJIYGBES-QXEWZRGKSA-N
MW217.28 g/mol
LogP1.32
Rot. Bonds4

About (2S)-2-[[(1S,4S)-3-fluoro-4-methylcyclohex-2-en-1-yl]amino]butane-1,2-diol

(2S)-2-[[(1S,4S)-3-fluoro-4-methylcyclohex-2-en-1-yl]amino]butane-1,2-diol (PubChem CID 171475187) has the molecular formula C11H20FNO2 and a molecular weight of 217.28 g/mol. Its IUPAC name is (2S)-2-[[(1S,4S)-3-fluoro-4-methylcyclohex-2-en-1-yl]amino]butane-1,2-diol.

Molecular Properties

Compound Name(2S)-2-[[(1S,4S)-3-fluoro-4-methylcyclohex-2-en-1-yl]amino]butane-1,2-diol
PubChem CID171475187
Molecular FormulaC11H20FNO2
Molecular Weight217.28 g/mol
Exact Mass217.15
IUPAC Name(2S)-2-[[(1S,4S)-3-fluoro-4-methylcyclohex-2-en-1-yl]amino]butane-1,2-diol
SMILESCC[C@](O)(CO)N[C@@H]1C=C(F)[C@@H](C)CC1
InChIInChI=1S/C11H20FNO2/c1-3-11(15,7-14)13-9-5-4-8(2)10(12)6-9/h6,8-9,13-15H,3-5,7H2,1-2H3/t8-,9-,11-/m0/s1
InChIKeyMQIFPWSJIYGBES-QXEWZRGKSA-N
XLogP1.32
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.28
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (2S)-2-[[(1S,4S)-3-fluoro-4-methylcyclohex-2-en-1-yl]amino]butane-1,2-diol with MolForge

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Related Compounds

5-(2-Hydroxyethylamino)-2-methylcyclohex-3-en-1-ol
CID 123971103
2-[2-(Ethylamino)-5-methylcyclohex-3-en-1-yl]oxyethanol
CID 163973585
(2S)-2-[[(1R)-cyclohex-3-en-1-yl]methylamino]butan-1-ol
CID 28724544
(2R)-2-[[(1R)-cyclohex-3-en-1-yl]methylamino]butan-1-ol
CID 28724546
(2S)-2-[[(1S)-cyclohex-3-en-1-yl]methylamino]butan-1-ol
CID 28724548
(2R)-2-[[(1S)-cyclohex-3-en-1-yl]methylamino]butan-1-ol
CID 28724550
2-{[(Cyclohex-3-en-1-yl)methyl]amino}butan-1-ol
CID 43183109
(2S)-2-(cyclohex-3-en-1-ylmethylamino)-3-methylbutan-1-ol
CID 79254199
2-(Cyclohex-3-en-1-ylmethylamino)-3-methylbutan-1-ol
CID 79254770
(2R)-2-(cyclohex-3-en-1-ylmethylamino)butan-1-ol
CID 103924278
(2S)-2-(cyclohex-3-en-1-ylmethylamino)butan-1-ol
CID 104980641
1-(Cyclohex-2-en-1-ylamino)-3-ethylpentan-2-ol
CID 106285917

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S,4S)-3-fluoro-4-methylcyclohex-2-en-1-yl]amino]butane-1,2-diol?
The IUPAC name of (2S)-2-[[(1S,4S)-3-fluoro-4-methylcyclohex-2-en-1-yl]amino]butane-1,2-diol (CID 171475187) is (2S)-2-[[(1S,4S)-3-fluoro-4-methylcyclohex-2-en-1-yl]amino]butane-1,2-diol.
What is the SMILES notation for (2S)-2-[[(1S,4S)-3-fluoro-4-methylcyclohex-2-en-1-yl]amino]butane-1,2-diol?
The canonical SMILES for (2S)-2-[[(1S,4S)-3-fluoro-4-methylcyclohex-2-en-1-yl]amino]butane-1,2-diol is CC[C@](O)(CO)N[C@@H]1C=C(F)[C@@H](C)CC1.
What is the InChIKey of (2S)-2-[[(1S,4S)-3-fluoro-4-methylcyclohex-2-en-1-yl]amino]butane-1,2-diol?
The InChIKey is MQIFPWSJIYGBES-QXEWZRGKSA-N. The full InChI is InChI=1S/C11H20FNO2/c1-3-11(15,7-14)13-9-5-4-8(2)10(12)6-9/h6,8-9,13-15H,3-5,7H2,1-2H3/t8-,9-,11-/m0/s1.
What are the key properties of (2S)-2-[[(1S,4S)-3-fluoro-4-methylcyclohex-2-en-1-yl]amino]butane-1,2-diol?
(2S)-2-[[(1S,4S)-3-fluoro-4-methylcyclohex-2-en-1-yl]amino]butane-1,2-diol has a molecular weight of 217.28 g/mol, XLogP of 1.32, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1S,4S)-3-fluoro-4-methylcyclohex-2-en-1-yl]amino]butane-1,2-diol is sourced from PubChem (CID 171475187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).