(1S,4R)-4-(diethoxyphosphorylamino)cyclohex-2-en-1-ol

C10H20NO4P — CID 10562555

IUPAC(1S,4R)-4-(diethoxyphosphorylamino)cyclohex-2-en-1-ol
SMILESCCOP(=O)(N[C@H]1C=C[C@@H](O)CC1)OCC
InChIInChI=1S/C10H20NO4P/c1-3-14-16(13,15-4-2)11-9-5-7-10(12)8-6-9/h5,7,9-10,12H,3-4,6,8H2,1-2H3,(H,11,13)/t9-,10+/m0/s1
InChIKeyTZTUBVNVPGFNTI-VHSXEESVSA-N
MW249.25 g/mol
LogP1.84
Rot. Bonds6

About (1S,4R)-4-(diethoxyphosphorylamino)cyclohex-2-en-1-ol

(1S,4R)-4-(diethoxyphosphorylamino)cyclohex-2-en-1-ol (PubChem CID 10562555) has the molecular formula C10H20NO4P and a molecular weight of 249.25 g/mol. Its IUPAC name is (1S,4R)-4-(diethoxyphosphorylamino)cyclohex-2-en-1-ol.

Molecular Properties

Compound Name(1S,4R)-4-(diethoxyphosphorylamino)cyclohex-2-en-1-ol
PubChem CID10562555
Molecular FormulaC10H20NO4P
Molecular Weight249.25 g/mol
Exact Mass249.11
IUPAC Name(1S,4R)-4-(diethoxyphosphorylamino)cyclohex-2-en-1-ol
SMILESCCOP(=O)(N[C@H]1C=C[C@@H](O)CC1)OCC
InChIInChI=1S/C10H20NO4P/c1-3-14-16(13,15-4-2)11-9-5-7-10(12)8-6-9/h5,7,9-10,12H,3-4,6,8H2,1-2H3,(H,11,13)/t9-,10+/m0/s1
InChIKeyTZTUBVNVPGFNTI-VHSXEESVSA-N
XLogP1.84
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.25
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1S,4S)-4-[diethoxyphosphoryl(difluoro)methyl]cyclohex-2-en-1-ol
CID 23421653
N-diethoxyphosphorylcyclopentanamine
CID 14195307
[[(1S,4R)-4-hydroxycyclohex-2-en-1-yl]amino] acetate
CID 130961828
N-[(1S,4R)-4-hydroxycyclohex-2-en-1-yl]-2-methylpropanamide
CID 122365639
N-diethoxyphosphoryl-1,3-dithietan-2-amine
CID 13363819
ethyl dihydrogen phosphate;N-methylmethanamine
CID 88518083
methyl 4-hydroxycyclohex-2-ene-1-carboxylate
CID 85312144
diethyl [(1S,2R)-2-hydroxycyclohexyl] phosphate
CID 177390470
(3S,4S)-4-cyclopropyl-N-diethoxyphosphorylpiperidin-3-amine
CID 67045454
(1R,4S)-3-diethoxyphosphoryl-2λ4-thia-3-azabicyclo[2.2.2]oct-5-ene 2-oxide
CID 10826518
3-diethoxyphosphorylcyclopentene
CID 11435641
2-diethoxyphosphoryl-N-(2-hydroxycyclohexyl)acetamide
CID 86592928

Frequently Asked Questions

What is the IUPAC name of (1S,4R)-4-(diethoxyphosphorylamino)cyclohex-2-en-1-ol?
The IUPAC name of (1S,4R)-4-(diethoxyphosphorylamino)cyclohex-2-en-1-ol (CID 10562555) is (1S,4R)-4-(diethoxyphosphorylamino)cyclohex-2-en-1-ol.
What is the SMILES notation for (1S,4R)-4-(diethoxyphosphorylamino)cyclohex-2-en-1-ol?
The canonical SMILES for (1S,4R)-4-(diethoxyphosphorylamino)cyclohex-2-en-1-ol is CCOP(=O)(N[C@H]1C=C[C@@H](O)CC1)OCC.
What is the InChIKey of (1S,4R)-4-(diethoxyphosphorylamino)cyclohex-2-en-1-ol?
The InChIKey is TZTUBVNVPGFNTI-VHSXEESVSA-N. The full InChI is InChI=1S/C10H20NO4P/c1-3-14-16(13,15-4-2)11-9-5-7-10(12)8-6-9/h5,7,9-10,12H,3-4,6,8H2,1-2H3,(H,11,13)/t9-,10+/m0/s1.
What are the key properties of (1S,4R)-4-(diethoxyphosphorylamino)cyclohex-2-en-1-ol?
(1S,4R)-4-(diethoxyphosphorylamino)cyclohex-2-en-1-ol has a molecular weight of 249.25 g/mol, XLogP of 1.84, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-4-(diethoxyphosphorylamino)cyclohex-2-en-1-ol is sourced from PubChem (CID 10562555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).