cyclohexanamine;oxan-2-yl (2R)-2-hydroxy-3-phenylpropanoate

C20H31NO4 — CID 172828135

IUPACcyclohexanamine;oxan-2-yl (2R)-2-hydroxy-3-phenylpropanoate
SMILESNC1CCCCC1.O=C(OC1CCCCO1)[C@H](O)Cc1ccccc1
InChIInChI=1S/C14H18O4.C6H13N/c15-12(10-11-6-2-1-3-7-11)14(16)18-13-8-4-5-9-17-13;7-6-4-2-1-3-5-6/h1-3,6-7,12-13,15H,4-5,8-10H2;6H,1-5,7H2/t12-,13?;/m1./s1
InChIKeyVDQGHVMZUXRMDP-QPWPOBFOSA-N
MW349.47 g/mol
LogP2.94
Rot. Bonds4

About cyclohexanamine;oxan-2-yl (2R)-2-hydroxy-3-phenylpropanoate

cyclohexanamine;oxan-2-yl (2R)-2-hydroxy-3-phenylpropanoate (PubChem CID 172828135) has the molecular formula C20H31NO4 and a molecular weight of 349.47 g/mol. Its IUPAC name is cyclohexanamine;oxan-2-yl (2R)-2-hydroxy-3-phenylpropanoate.

Molecular Properties

Compound Namecyclohexanamine;oxan-2-yl (2R)-2-hydroxy-3-phenylpropanoate
PubChem CID172828135
Molecular FormulaC20H31NO4
Molecular Weight349.47 g/mol
Exact Mass349.23
IUPAC Namecyclohexanamine;oxan-2-yl (2R)-2-hydroxy-3-phenylpropanoate
SMILESNC1CCCCC1.O=C(OC1CCCCO1)[C@H](O)Cc1ccccc1
InChIInChI=1S/C14H18O4.C6H13N/c15-12(10-11-6-2-1-3-7-11)14(16)18-13-8-4-5-9-17-13;7-6-4-2-1-3-5-6/h1-3,6-7,12-13,15H,4-5,8-10H2;6H,1-5,7H2/t12-,13?;/m1./s1
InChIKeyVDQGHVMZUXRMDP-QPWPOBFOSA-N
XLogP2.94
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.47
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

oxan-2-yl (2R)-2-hydroxy-3-phenylpropanoate
CID 131720683
bis(oxan-2-yl) 2-benzylpropanedioate
CID 14723470
methyl (2S)-2-(oxan-2-yloxy)-3-phenylpropanoate
CID 14804719
oxan-2-yl 3-phenylpropanoate
CID 10609743
oxan-2-yl 2-(2,6-dichloroanilino)-2-(2-phenylacetyl)oxyacetate
CID 142637584
cyclohexanamine;2-phenylacetic acid
CID 70192288
benzyl (2S)-2-amino-4-(oxan-2-yloxy)butanoate
CID 70956918
benzyl (2S,3S)-2-amino-2-methyl-3-(oxan-2-yloxy)-3-phenylpropanoate
CID 10499333
2-(oxan-2-yloxy)-3-phenylpropanenitrile
CID 14767297
oxan-2-yl 2-carbazol-9-yl-2-phenylacetate
CID 20752210
ethyl (2S)-2-[(2S)-oxan-2-yl]oxy-4-phenylbutanoate
CID 139682584
[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2R)-2-hydroxy-3-phenyl(1,3-13C2)propanoate
CID 11087578

Frequently Asked Questions

What is the IUPAC name of cyclohexanamine;oxan-2-yl (2R)-2-hydroxy-3-phenylpropanoate?
The IUPAC name of cyclohexanamine;oxan-2-yl (2R)-2-hydroxy-3-phenylpropanoate (CID 172828135) is cyclohexanamine;oxan-2-yl (2R)-2-hydroxy-3-phenylpropanoate.
What is the SMILES notation for cyclohexanamine;oxan-2-yl (2R)-2-hydroxy-3-phenylpropanoate?
The canonical SMILES for cyclohexanamine;oxan-2-yl (2R)-2-hydroxy-3-phenylpropanoate is NC1CCCCC1.O=C(OC1CCCCO1)[C@H](O)Cc1ccccc1.
What is the InChIKey of cyclohexanamine;oxan-2-yl (2R)-2-hydroxy-3-phenylpropanoate?
The InChIKey is VDQGHVMZUXRMDP-QPWPOBFOSA-N. The full InChI is InChI=1S/C14H18O4.C6H13N/c15-12(10-11-6-2-1-3-7-11)14(16)18-13-8-4-5-9-17-13;7-6-4-2-1-3-5-6/h1-3,6-7,12-13,15H,4-5,8-10H2;6H,1-5,7H2/t12-,13?;/m1./s1.
What are the key properties of cyclohexanamine;oxan-2-yl (2R)-2-hydroxy-3-phenylpropanoate?
cyclohexanamine;oxan-2-yl (2R)-2-hydroxy-3-phenylpropanoate has a molecular weight of 349.47 g/mol, XLogP of 2.94, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexanamine;oxan-2-yl (2R)-2-hydroxy-3-phenylpropanoate is sourced from PubChem (CID 172828135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).