(2S)-1-[(2-fluorophenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]-3-prop-2-enoxypropan-2-ol

C18H26FNO3 — CID 129422627

IUPAC(2S)-1-[(2-fluorophenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]-3-prop-2-enoxypropan-2-ol
SMILESC=CCOC[C@@H](O)CN(Cc1ccccc1F)C[C@H]1CCCO1
InChIInChI=1S/C18H26FNO3/c1-2-9-22-14-16(21)12-20(13-17-7-5-10-23-17)11-15-6-3-4-8-18(15)19/h2-4,6,8,16-17,21H,1,5,7,9-14H2/t16-,17+/m0/s1
InChIKeyDFTFQIMCPQICJV-DLBZAZTESA-N
MW323.41 g/mol
LogP2.37
Rot. Bonds10

About (2S)-1-[(2-fluorophenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]-3-prop-2-enoxypropan-2-ol

(2S)-1-[(2-fluorophenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]-3-prop-2-enoxypropan-2-ol (PubChem CID 129422627) has the molecular formula C18H26FNO3 and a molecular weight of 323.41 g/mol. Its IUPAC name is (2S)-1-[(2-fluorophenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]-3-prop-2-enoxypropan-2-ol.

Molecular Properties

Compound Name(2S)-1-[(2-fluorophenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]-3-prop-2-enoxypropan-2-ol
PubChem CID129422627
Molecular FormulaC18H26FNO3
Molecular Weight323.41 g/mol
Exact Mass323.19
IUPAC Name(2S)-1-[(2-fluorophenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]-3-prop-2-enoxypropan-2-ol
SMILESC=CCOC[C@@H](O)CN(Cc1ccccc1F)C[C@H]1CCCO1
InChIInChI=1S/C18H26FNO3/c1-2-9-22-14-16(21)12-20(13-17-7-5-10-23-17)11-15-6-3-4-8-18(15)19/h2-4,6,8,16-17,21H,1,5,7,9-14H2/t16-,17+/m0/s1
InChIKeyDFTFQIMCPQICJV-DLBZAZTESA-N
XLogP2.37
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-[(2-fluorophenyl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-phenylmethoxypropan-2-ol
CID 93147017
2-[[[3-[(2-fluorophenyl)methoxy]-2-hydroxypropyl]-(oxolan-2-ylmethyl)amino]methyl]phenol
CID 78793489
2-[(2-fluorophenyl)methyl-(oxolan-2-ylmethyl)amino]-1-phenylethanol
CID 42836975
1-[(2-fluorophenyl)methyl-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]amino]-3-prop-2-enoxypropan-2-ol
CID 46014549
(2S)-1-[(3,4-dimethoxyphenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]-3-prop-2-enoxypropan-2-ol
CID 93161117
(2R)-1-[(2,4-difluorophenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]-3-(2-methylpropoxy)propan-2-ol
CID 129423114
(2S)-1-[benzyl-[(2-fluorophenyl)methyl]amino]-3-prop-2-enoxypropan-2-ol
CID 93164335
(2S)-1-[(2,4-difluorophenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]-3-(2-methylphenoxy)propan-2-ol
CID 129426977
(2R)-1-[(2,4-difluorophenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]-3-(furan-2-ylmethoxy)propan-2-ol
CID 129426025
(2R)-1-[[3-(4-fluorophenyl)-5-morpholin-4-yl-1,2-oxazol-4-yl]methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-prop-2-enoxypropan-2-ol
CID 93207947
(2S)-1-[[5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-prop-2-enoxypropan-2-ol
CID 93227529
(2R)-1-[(2-methylphenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]-3-phenoxypropan-2-ol
CID 129428443

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2-fluorophenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]-3-prop-2-enoxypropan-2-ol?
The IUPAC name of (2S)-1-[(2-fluorophenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]-3-prop-2-enoxypropan-2-ol (CID 129422627) is (2S)-1-[(2-fluorophenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]-3-prop-2-enoxypropan-2-ol.
What is the SMILES notation for (2S)-1-[(2-fluorophenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]-3-prop-2-enoxypropan-2-ol?
The canonical SMILES for (2S)-1-[(2-fluorophenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]-3-prop-2-enoxypropan-2-ol is C=CCOC[C@@H](O)CN(Cc1ccccc1F)C[C@H]1CCCO1.
What is the InChIKey of (2S)-1-[(2-fluorophenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]-3-prop-2-enoxypropan-2-ol?
The InChIKey is DFTFQIMCPQICJV-DLBZAZTESA-N. The full InChI is InChI=1S/C18H26FNO3/c1-2-9-22-14-16(21)12-20(13-17-7-5-10-23-17)11-15-6-3-4-8-18(15)19/h2-4,6,8,16-17,21H,1,5,7,9-14H2/t16-,17+/m0/s1.
What are the key properties of (2S)-1-[(2-fluorophenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]-3-prop-2-enoxypropan-2-ol?
(2S)-1-[(2-fluorophenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]-3-prop-2-enoxypropan-2-ol has a molecular weight of 323.41 g/mol, XLogP of 2.37, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2-fluorophenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]-3-prop-2-enoxypropan-2-ol is sourced from PubChem (CID 129422627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).