1-[(3R,5S)-3,5-dimethylazepan-1-yl]-3-(oxolan-2-ylmethoxy)propan-2-ol

C16H31NO3 — CID 146138021

IUPAC1-[(3R,5S)-3,5-dimethylazepan-1-yl]-3-(oxolan-2-ylmethoxy)propan-2-ol
SMILESC[C@@H]1CCN(CC(O)COCC2CCCO2)C[C@H](C)C1
InChIInChI=1S/C16H31NO3/c1-13-5-6-17(9-14(2)8-13)10-15(18)11-19-12-16-4-3-7-20-16/h13-16,18H,3-12H2,1-2H3/t13-,14-,15?,16?/m1/s1
InChIKeyDPMGURSSNBNWOV-WXLSXGNJSA-N
MW285.43 g/mol
LogP1.91
Rot. Bonds6

About 1-[(3R,5S)-3,5-dimethylazepan-1-yl]-3-(oxolan-2-ylmethoxy)propan-2-ol

1-[(3R,5S)-3,5-dimethylazepan-1-yl]-3-(oxolan-2-ylmethoxy)propan-2-ol (PubChem CID 146138021) has the molecular formula C16H31NO3 and a molecular weight of 285.43 g/mol. Its IUPAC name is 1-[(3R,5S)-3,5-dimethylazepan-1-yl]-3-(oxolan-2-ylmethoxy)propan-2-ol.

Molecular Properties

Compound Name1-[(3R,5S)-3,5-dimethylazepan-1-yl]-3-(oxolan-2-ylmethoxy)propan-2-ol
PubChem CID146138021
Molecular FormulaC16H31NO3
Molecular Weight285.43 g/mol
Exact Mass285.23
IUPAC Name1-[(3R,5S)-3,5-dimethylazepan-1-yl]-3-(oxolan-2-ylmethoxy)propan-2-ol
SMILESC[C@@H]1CCN(CC(O)COCC2CCCO2)C[C@H](C)C1
InChIInChI=1S/C16H31NO3/c1-13-5-6-17(9-14(2)8-13)10-15(18)11-19-12-16-4-3-7-20-16/h13-16,18H,3-12H2,1-2H3/t13-,14-,15?,16?/m1/s1
InChIKeyDPMGURSSNBNWOV-WXLSXGNJSA-N
XLogP1.91
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.43
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(3R,5S)-3,5-dimethylazepan-1-yl]-3-(oxolan-2-ylmethoxy)propan-2-ol with MolForge

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Related Compounds

1-(3-ethylpiperidin-1-yl)-3-(oxolan-2-ylmethoxy)propan-2-ol
CID 110888545
(2S)-1-[(2R)-2-[(dimethylamino)methyl]morpholin-4-yl]-3-[[(2R)-oxolan-2-yl]methoxy]propan-2-ol
CID 129425639
(2S)-1-[4-[(2S)-2-hydroxy-3-[[(2R)-oxolan-2-yl]methoxy]propyl]piperazin-1-yl]-3,3-dimethylbutan-2-ol
CID 124823947
1-(3-methyl-4-phenylpiperidin-1-yl)-3-(oxolan-2-ylmethoxy)propan-2-ol
CID 111462786
1-(4,4-dimethylazepan-1-yl)-3-(oxolan-2-ylmethoxy)propan-2-ol
CID 111462766
1-(oxolan-2-ylmethoxy)-3-(2-propan-2-ylpiperidin-1-yl)propan-2-ol
CID 111424785
ethyl 4-[2-hydroxy-3-(oxolan-2-ylmethoxy)propyl]piperazine-1-carboxylate
CID 56777653
4-[1-[2-hydroxy-3-(oxolan-2-ylmethoxy)propyl]piperidin-4-yl]phenol
CID 78836914
1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-(oxolan-2-ylmethoxy)propan-2-ol
CID 71892076
(2S)-1-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]morpholin-4-yl]-3-[[(2R)-oxolan-2-yl]methoxy]propan-2-ol
CID 129425582
N-ethyl-2-[4-[2-hydroxy-3-(oxolan-2-ylmethoxy)propyl]piperazin-1-yl]acetamide
CID 55572604
(2R)-1-[[(2S)-oxolan-2-yl]methoxy]-3-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]propan-2-ol
CID 95156770

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,5S)-3,5-dimethylazepan-1-yl]-3-(oxolan-2-ylmethoxy)propan-2-ol?
The IUPAC name of 1-[(3R,5S)-3,5-dimethylazepan-1-yl]-3-(oxolan-2-ylmethoxy)propan-2-ol (CID 146138021) is 1-[(3R,5S)-3,5-dimethylazepan-1-yl]-3-(oxolan-2-ylmethoxy)propan-2-ol.
What is the SMILES notation for 1-[(3R,5S)-3,5-dimethylazepan-1-yl]-3-(oxolan-2-ylmethoxy)propan-2-ol?
The canonical SMILES for 1-[(3R,5S)-3,5-dimethylazepan-1-yl]-3-(oxolan-2-ylmethoxy)propan-2-ol is C[C@@H]1CCN(CC(O)COCC2CCCO2)C[C@H](C)C1.
What is the InChIKey of 1-[(3R,5S)-3,5-dimethylazepan-1-yl]-3-(oxolan-2-ylmethoxy)propan-2-ol?
The InChIKey is DPMGURSSNBNWOV-WXLSXGNJSA-N. The full InChI is InChI=1S/C16H31NO3/c1-13-5-6-17(9-14(2)8-13)10-15(18)11-19-12-16-4-3-7-20-16/h13-16,18H,3-12H2,1-2H3/t13-,14-,15?,16?/m1/s1.
What are the key properties of 1-[(3R,5S)-3,5-dimethylazepan-1-yl]-3-(oxolan-2-ylmethoxy)propan-2-ol?
1-[(3R,5S)-3,5-dimethylazepan-1-yl]-3-(oxolan-2-ylmethoxy)propan-2-ol has a molecular weight of 285.43 g/mol, XLogP of 1.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,5S)-3,5-dimethylazepan-1-yl]-3-(oxolan-2-ylmethoxy)propan-2-ol is sourced from PubChem (CID 146138021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).