1-[(2R)-2-hydroxypropyl]-5,5-dimethylazepan-2-one

C11H21NO2 — CID 103935407

IUPAC1-[(2R)-2-hydroxypropyl]-5,5-dimethylazepan-2-one
SMILESC[C@@H](O)CN1CCC(C)(C)CCC1=O
InChIInChI=1S/C11H21NO2/c1-9(13)8-12-7-6-11(2,3)5-4-10(12)14/h9,13H,4-8H2,1-3H3/t9-/m1/s1
InChIKeyTYRDTJKMQJDTGM-SECBINFHSA-N
MW199.29 g/mol
LogP1.41
Rot. Bonds2

About 1-[(2R)-2-hydroxypropyl]-5,5-dimethylazepan-2-one

1-[(2R)-2-hydroxypropyl]-5,5-dimethylazepan-2-one (PubChem CID 103935407) has the molecular formula C11H21NO2 and a molecular weight of 199.29 g/mol. Its IUPAC name is 1-[(2R)-2-hydroxypropyl]-5,5-dimethylazepan-2-one.

Molecular Properties

Compound Name1-[(2R)-2-hydroxypropyl]-5,5-dimethylazepan-2-one
PubChem CID103935407
Molecular FormulaC11H21NO2
Molecular Weight199.29 g/mol
Exact Mass199.16
IUPAC Name1-[(2R)-2-hydroxypropyl]-5,5-dimethylazepan-2-one
SMILESC[C@@H](O)CN1CCC(C)(C)CCC1=O
InChIInChI=1S/C11H21NO2/c1-9(13)8-12-7-6-11(2,3)5-4-10(12)14/h9,13H,4-8H2,1-3H3/t9-/m1/s1
InChIKeyTYRDTJKMQJDTGM-SECBINFHSA-N
XLogP1.41
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.29
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2R)-2-aminopropyl]-5,5-dimethylazepan-2-one
CID 103934843
1-(2-hydroxy-3-methoxy-3-methylbutyl)-5,5-dimethylazepan-2-one
CID 114228784
1-[(2R)-2-hydroxypropyl]azocan-2-one
CID 103935311
1-(3-hydroxybutan-2-yl)-5,5-dimethylazepan-2-one
CID 79005189
5-ethyl-1-[(2R)-2-hydroxypropyl]azepan-2-one
CID 103935391
5,5-dimethyl-1-[3-(2-methylpropylamino)propyl]azepan-2-one
CID 65284086
1-[(2R)-2-hydroxypropyl]-5-propylazepan-2-one
CID 103935393
5,5-dimethyl-1-[5-(methylamino)hexyl]azepan-2-one
CID 65284281
5,5-dimethyl-1-(oxiran-2-ylmethyl)azepan-2-one
CID 65284040
4-(5,5-dimethyl-2-oxoazepan-1-yl)-3-methylbut-2-enoic acid
CID 77064595
4-(5,5-dimethyl-2-oxoazepan-1-yl)butanethioamide
CID 65284670
2-(2-hydroxypropyl)-9-(pyrrolidine-1-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72926553

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-hydroxypropyl]-5,5-dimethylazepan-2-one?
The IUPAC name of 1-[(2R)-2-hydroxypropyl]-5,5-dimethylazepan-2-one (CID 103935407) is 1-[(2R)-2-hydroxypropyl]-5,5-dimethylazepan-2-one.
What is the SMILES notation for 1-[(2R)-2-hydroxypropyl]-5,5-dimethylazepan-2-one?
The canonical SMILES for 1-[(2R)-2-hydroxypropyl]-5,5-dimethylazepan-2-one is C[C@@H](O)CN1CCC(C)(C)CCC1=O.
What is the InChIKey of 1-[(2R)-2-hydroxypropyl]-5,5-dimethylazepan-2-one?
The InChIKey is TYRDTJKMQJDTGM-SECBINFHSA-N. The full InChI is InChI=1S/C11H21NO2/c1-9(13)8-12-7-6-11(2,3)5-4-10(12)14/h9,13H,4-8H2,1-3H3/t9-/m1/s1.
What are the key properties of 1-[(2R)-2-hydroxypropyl]-5,5-dimethylazepan-2-one?
1-[(2R)-2-hydroxypropyl]-5,5-dimethylazepan-2-one has a molecular weight of 199.29 g/mol, XLogP of 1.41, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-hydroxypropyl]-5,5-dimethylazepan-2-one is sourced from PubChem (CID 103935407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).