2-[(2R,5S,6R)-5-(cyclohexylcarbamoylamino)-6-(hydroxymethyl)oxan-2-yl]-N,N-dimethylacetamide

C17H31N3O4 — CID 54645541

IUPAC2-[(2R,5S,6R)-5-(cyclohexylcarbamoylamino)-6-(hydroxymethyl)oxan-2-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)C[C@H]1CC[C@H](NC(=O)NC2CCCCC2)[C@H](CO)O1
InChIInChI=1S/C17H31N3O4/c1-20(2)16(22)10-13-8-9-14(15(11-21)24-13)19-17(23)18-12-6-4-3-5-7-12/h12-15,21H,3-11H2,1-2H3,(H2,18,19,23)/t13-,14+,15+/m1/s1
InChIKeyRVMSLRXUHQCABA-ILXRZTDVSA-N
MW341.45 g/mol
LogP1.01
Rot. Bonds5

About 2-[(2R,5S,6R)-5-(cyclohexylcarbamoylamino)-6-(hydroxymethyl)oxan-2-yl]-N,N-dimethylacetamide

2-[(2R,5S,6R)-5-(cyclohexylcarbamoylamino)-6-(hydroxymethyl)oxan-2-yl]-N,N-dimethylacetamide (PubChem CID 54645541) has the molecular formula C17H31N3O4 and a molecular weight of 341.45 g/mol. Its IUPAC name is 2-[(2R,5S,6R)-5-(cyclohexylcarbamoylamino)-6-(hydroxymethyl)oxan-2-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[(2R,5S,6R)-5-(cyclohexylcarbamoylamino)-6-(hydroxymethyl)oxan-2-yl]-N,N-dimethylacetamide
PubChem CID54645541
Molecular FormulaC17H31N3O4
Molecular Weight341.45 g/mol
Exact Mass341.23
IUPAC Name2-[(2R,5S,6R)-5-(cyclohexylcarbamoylamino)-6-(hydroxymethyl)oxan-2-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)C[C@H]1CC[C@H](NC(=O)NC2CCCCC2)[C@H](CO)O1
InChIInChI=1S/C17H31N3O4/c1-20(2)16(22)10-13-8-9-14(15(11-21)24-13)19-17(23)18-12-6-4-3-5-7-12/h12-15,21H,3-11H2,1-2H3,(H2,18,19,23)/t13-,14+,15+/m1/s1
InChIKeyRVMSLRXUHQCABA-ILXRZTDVSA-N
XLogP1.01
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,5S,6R)-5-(cyclohexylcarbamoylamino)-6-(hydroxymethyl)oxan-2-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[(2R,5S,6R)-5-(cyclohexylcarbamoylamino)-6-(hydroxymethyl)oxan-2-yl]-N,N-dimethylacetamide (CID 54645541) is 2-[(2R,5S,6R)-5-(cyclohexylcarbamoylamino)-6-(hydroxymethyl)oxan-2-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[(2R,5S,6R)-5-(cyclohexylcarbamoylamino)-6-(hydroxymethyl)oxan-2-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[(2R,5S,6R)-5-(cyclohexylcarbamoylamino)-6-(hydroxymethyl)oxan-2-yl]-N,N-dimethylacetamide is CN(C)C(=O)C[C@H]1CC[C@H](NC(=O)NC2CCCCC2)[C@H](CO)O1.
What is the InChIKey of 2-[(2R,5S,6R)-5-(cyclohexylcarbamoylamino)-6-(hydroxymethyl)oxan-2-yl]-N,N-dimethylacetamide?
The InChIKey is RVMSLRXUHQCABA-ILXRZTDVSA-N. The full InChI is InChI=1S/C17H31N3O4/c1-20(2)16(22)10-13-8-9-14(15(11-21)24-13)19-17(23)18-12-6-4-3-5-7-12/h12-15,21H,3-11H2,1-2H3,(H2,18,19,23)/t13-,14+,15+/m1/s1.
What are the key properties of 2-[(2R,5S,6R)-5-(cyclohexylcarbamoylamino)-6-(hydroxymethyl)oxan-2-yl]-N,N-dimethylacetamide?
2-[(2R,5S,6R)-5-(cyclohexylcarbamoylamino)-6-(hydroxymethyl)oxan-2-yl]-N,N-dimethylacetamide has a molecular weight of 341.45 g/mol, XLogP of 1.01, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,5S,6R)-5-(cyclohexylcarbamoylamino)-6-(hydroxymethyl)oxan-2-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 54645541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).