(2S)-2-[(2R)-1,4-dihydroxy-2-methylbutyl]-1-methyl-azacyclotridecan-3-one

C18H35NO3 — CID 59084188

IUPAC(2S)-2-[(2R)-1,4-dihydroxy-2-methylbutyl]-1-methyl-azacyclotridecan-3-one
SMILESC[C@H](CCO)C(O)[C@H]1C(=O)CCCCCCCCCCN1C
InChIInChI=1S/C18H35NO3/c1-15(12-14-20)18(22)17-16(21)11-9-7-5-3-4-6-8-10-13-19(17)2/h15,17-18,20,22H,3-14H2,1-2H3/t15-,17-,18?/m1/s1
InChIKeyCXTIWTOKNHPYHY-KOFGWKMWSA-N
MW313.48 g/mol
LogP2.76
Rot. Bonds4

About (2S)-2-[(2R)-1,4-dihydroxy-2-methylbutyl]-1-methyl-azacyclotridecan-3-one

(2S)-2-[(2R)-1,4-dihydroxy-2-methylbutyl]-1-methyl-azacyclotridecan-3-one (PubChem CID 59084188) has the molecular formula C18H35NO3 and a molecular weight of 313.48 g/mol. Its IUPAC name is (2S)-2-[(2R)-1,4-dihydroxy-2-methylbutyl]-1-methyl-azacyclotridecan-3-one.

Molecular Properties

Compound Name(2S)-2-[(2R)-1,4-dihydroxy-2-methylbutyl]-1-methyl-azacyclotridecan-3-one
PubChem CID59084188
Molecular FormulaC18H35NO3
Molecular Weight313.48 g/mol
Exact Mass313.26
IUPAC Name(2S)-2-[(2R)-1,4-dihydroxy-2-methylbutyl]-1-methyl-azacyclotridecan-3-one
SMILESC[C@H](CCO)C(O)[C@H]1C(=O)CCCCCCCCCCN1C
InChIInChI=1S/C18H35NO3/c1-15(12-14-20)18(22)17-16(21)11-9-7-5-3-4-6-8-10-13-19(17)2/h15,17-18,20,22H,3-14H2,1-2H3/t15-,17-,18?/m1/s1
InChIKeyCXTIWTOKNHPYHY-KOFGWKMWSA-N
XLogP2.76
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.48
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2R)-1,4-dihydroxy-2-methylbutyl]-1-methyl-azacyclotridecan-3-one?
The IUPAC name of (2S)-2-[(2R)-1,4-dihydroxy-2-methylbutyl]-1-methyl-azacyclotridecan-3-one (CID 59084188) is (2S)-2-[(2R)-1,4-dihydroxy-2-methylbutyl]-1-methyl-azacyclotridecan-3-one.
What is the SMILES notation for (2S)-2-[(2R)-1,4-dihydroxy-2-methylbutyl]-1-methyl-azacyclotridecan-3-one?
The canonical SMILES for (2S)-2-[(2R)-1,4-dihydroxy-2-methylbutyl]-1-methyl-azacyclotridecan-3-one is C[C@H](CCO)C(O)[C@H]1C(=O)CCCCCCCCCCN1C.
What is the InChIKey of (2S)-2-[(2R)-1,4-dihydroxy-2-methylbutyl]-1-methyl-azacyclotridecan-3-one?
The InChIKey is CXTIWTOKNHPYHY-KOFGWKMWSA-N. The full InChI is InChI=1S/C18H35NO3/c1-15(12-14-20)18(22)17-16(21)11-9-7-5-3-4-6-8-10-13-19(17)2/h15,17-18,20,22H,3-14H2,1-2H3/t15-,17-,18?/m1/s1.
What are the key properties of (2S)-2-[(2R)-1,4-dihydroxy-2-methylbutyl]-1-methyl-azacyclotridecan-3-one?
(2S)-2-[(2R)-1,4-dihydroxy-2-methylbutyl]-1-methyl-azacyclotridecan-3-one has a molecular weight of 313.48 g/mol, XLogP of 2.76, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2R)-1,4-dihydroxy-2-methylbutyl]-1-methyl-azacyclotridecan-3-one is sourced from PubChem (CID 59084188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).