(2S)-1-methyl-2-[(2R,3R)-3-methyloxolan-2-yl]-azacyclotridecan-3-one

C18H33NO2 — CID 59084186

IUPAC(2S)-1-methyl-2-[(2R,3R)-3-methyloxolan-2-yl]-azacyclotridecan-3-one
SMILESC[C@@H]1CCO[C@H]1[C@H]1C(=O)CCCCCCCCCCN1C
InChIInChI=1S/C18H33NO2/c1-15-12-14-21-18(15)17-16(20)11-9-7-5-3-4-6-8-10-13-19(17)2/h15,17-18H,3-14H2,1-2H3/t15-,17-,18-/m1/s1
InChIKeyVWMOSHUCSOBLCS-KBAYOESNSA-N
MW295.47 g/mol
LogP3.81
Rot. Bonds1

About (2S)-1-methyl-2-[(2R,3R)-3-methyloxolan-2-yl]-azacyclotridecan-3-one

(2S)-1-methyl-2-[(2R,3R)-3-methyloxolan-2-yl]-azacyclotridecan-3-one (PubChem CID 59084186) has the molecular formula C18H33NO2 and a molecular weight of 295.47 g/mol. Its IUPAC name is (2S)-1-methyl-2-[(2R,3R)-3-methyloxolan-2-yl]-azacyclotridecan-3-one.

Molecular Properties

Compound Name(2S)-1-methyl-2-[(2R,3R)-3-methyloxolan-2-yl]-azacyclotridecan-3-one
PubChem CID59084186
Molecular FormulaC18H33NO2
Molecular Weight295.47 g/mol
Exact Mass295.25
IUPAC Name(2S)-1-methyl-2-[(2R,3R)-3-methyloxolan-2-yl]-azacyclotridecan-3-one
SMILESC[C@@H]1CCO[C@H]1[C@H]1C(=O)CCCCCCCCCCN1C
InChIInChI=1S/C18H33NO2/c1-15-12-14-21-18(15)17-16(20)11-9-7-5-3-4-6-8-10-13-19(17)2/h15,17-18H,3-14H2,1-2H3/t15-,17-,18-/m1/s1
InChIKeyVWMOSHUCSOBLCS-KBAYOESNSA-N
XLogP3.81
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.47
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-methyl-2-[(2R,3R)-3-methyloxolan-2-yl]-azacyclotridecan-3-one?
The IUPAC name of (2S)-1-methyl-2-[(2R,3R)-3-methyloxolan-2-yl]-azacyclotridecan-3-one (CID 59084186) is (2S)-1-methyl-2-[(2R,3R)-3-methyloxolan-2-yl]-azacyclotridecan-3-one.
What is the SMILES notation for (2S)-1-methyl-2-[(2R,3R)-3-methyloxolan-2-yl]-azacyclotridecan-3-one?
The canonical SMILES for (2S)-1-methyl-2-[(2R,3R)-3-methyloxolan-2-yl]-azacyclotridecan-3-one is C[C@@H]1CCO[C@H]1[C@H]1C(=O)CCCCCCCCCCN1C.
What is the InChIKey of (2S)-1-methyl-2-[(2R,3R)-3-methyloxolan-2-yl]-azacyclotridecan-3-one?
The InChIKey is VWMOSHUCSOBLCS-KBAYOESNSA-N. The full InChI is InChI=1S/C18H33NO2/c1-15-12-14-21-18(15)17-16(20)11-9-7-5-3-4-6-8-10-13-19(17)2/h15,17-18H,3-14H2,1-2H3/t15-,17-,18-/m1/s1.
What are the key properties of (2S)-1-methyl-2-[(2R,3R)-3-methyloxolan-2-yl]-azacyclotridecan-3-one?
(2S)-1-methyl-2-[(2R,3R)-3-methyloxolan-2-yl]-azacyclotridecan-3-one has a molecular weight of 295.47 g/mol, XLogP of 3.81, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-methyl-2-[(2R,3R)-3-methyloxolan-2-yl]-azacyclotridecan-3-one is sourced from PubChem (CID 59084186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).