(3R)-1-(azepan-1-yl)-3-[[(2S,3R)-2-tert-butyloxolan-3-yl]methylamino]butan-1-one

C19H36N2O2 — CID 129329485

IUPAC(3R)-1-(azepan-1-yl)-3-[[(2S,3R)-2-tert-butyloxolan-3-yl]methylamino]butan-1-one
SMILESC[C@H](CC(=O)N1CCCCCC1)NC[C@H]1CCO[C@@H]1C(C)(C)C
InChIInChI=1S/C19H36N2O2/c1-15(13-17(22)21-10-7-5-6-8-11-21)20-14-16-9-12-23-18(16)19(2,3)4/h15-16,18,20H,5-14H2,1-4H3/t15-,16-,18+/m1/s1
InChIKeyFPERPLJTSIVBQC-NUJGCVRESA-N
MW324.51 g/mol
LogP3.21
Rot. Bonds5

About (3R)-1-(azepan-1-yl)-3-[[(2S,3R)-2-tert-butyloxolan-3-yl]methylamino]butan-1-one

(3R)-1-(azepan-1-yl)-3-[[(2S,3R)-2-tert-butyloxolan-3-yl]methylamino]butan-1-one (PubChem CID 129329485) has the molecular formula C19H36N2O2 and a molecular weight of 324.51 g/mol. Its IUPAC name is (3R)-1-(azepan-1-yl)-3-[[(2S,3R)-2-tert-butyloxolan-3-yl]methylamino]butan-1-one.

Molecular Properties

Compound Name(3R)-1-(azepan-1-yl)-3-[[(2S,3R)-2-tert-butyloxolan-3-yl]methylamino]butan-1-one
PubChem CID129329485
Molecular FormulaC19H36N2O2
Molecular Weight324.51 g/mol
Exact Mass324.28
IUPAC Name(3R)-1-(azepan-1-yl)-3-[[(2S,3R)-2-tert-butyloxolan-3-yl]methylamino]butan-1-one
SMILESC[C@H](CC(=O)N1CCCCCC1)NC[C@H]1CCO[C@@H]1C(C)(C)C
InChIInChI=1S/C19H36N2O2/c1-15(13-17(22)21-10-7-5-6-8-11-21)20-14-16-9-12-23-18(16)19(2,3)4/h15-16,18,20H,5-14H2,1-4H3/t15-,16-,18+/m1/s1
InChIKeyFPERPLJTSIVBQC-NUJGCVRESA-N
XLogP3.21
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.51
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3R)-1-(azepan-1-yl)-3-[[(2S,3R)-2-tert-butyloxolan-3-yl]methylamino]butan-1-one with MolForge

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Related Compounds

1-(azepan-1-yl)-3-[[(2R,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]methylamino]butan-1-one
CID 128972283
(2S)-N-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-4,4,4-trifluorobutan-2-amine
CID 129340353
1-[3-(ethylamino)butanoyl]piperidine-4-carboxylic acid
CID 62837825
(3S)-1-(azepan-1-yl)-3-[[(2R)-2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]amino]butan-1-one
CID 97232737
1-(azepan-1-yl)-3-[[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]amino]butan-1-one
CID 84588088
3-(ethylamino)-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]butan-1-one
CID 62837418
1-(azepan-1-yl)-3-[(4-methylsulfanyloxan-4-yl)methylamino]butan-1-one
CID 84596043
3-(butan-2-ylamino)-1-pyrrolidin-1-ylbutan-1-one
CID 170295509
N-[(2-tert-butyloxolan-3-yl)methyl]-2-methylpropan-2-amine
CID 79368939
2-(oxolan-2-ylmethylamino)-1-piperidin-1-ylpropan-1-one
CID 43083350
1-(azepan-1-yl)-2-(3,3-dimethylbutan-2-ylamino)ethanone
CID 115626974
N-[4-[4-(methylaminomethyl)piperidin-1-yl]-4-oxobutan-2-yl]cyclohexanecarboxamide;hydrochloride
CID 119543512

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(azepan-1-yl)-3-[[(2S,3R)-2-tert-butyloxolan-3-yl]methylamino]butan-1-one?
The IUPAC name of (3R)-1-(azepan-1-yl)-3-[[(2S,3R)-2-tert-butyloxolan-3-yl]methylamino]butan-1-one (CID 129329485) is (3R)-1-(azepan-1-yl)-3-[[(2S,3R)-2-tert-butyloxolan-3-yl]methylamino]butan-1-one.
What is the SMILES notation for (3R)-1-(azepan-1-yl)-3-[[(2S,3R)-2-tert-butyloxolan-3-yl]methylamino]butan-1-one?
The canonical SMILES for (3R)-1-(azepan-1-yl)-3-[[(2S,3R)-2-tert-butyloxolan-3-yl]methylamino]butan-1-one is C[C@H](CC(=O)N1CCCCCC1)NC[C@H]1CCO[C@@H]1C(C)(C)C.
What is the InChIKey of (3R)-1-(azepan-1-yl)-3-[[(2S,3R)-2-tert-butyloxolan-3-yl]methylamino]butan-1-one?
The InChIKey is FPERPLJTSIVBQC-NUJGCVRESA-N. The full InChI is InChI=1S/C19H36N2O2/c1-15(13-17(22)21-10-7-5-6-8-11-21)20-14-16-9-12-23-18(16)19(2,3)4/h15-16,18,20H,5-14H2,1-4H3/t15-,16-,18+/m1/s1.
What are the key properties of (3R)-1-(azepan-1-yl)-3-[[(2S,3R)-2-tert-butyloxolan-3-yl]methylamino]butan-1-one?
(3R)-1-(azepan-1-yl)-3-[[(2S,3R)-2-tert-butyloxolan-3-yl]methylamino]butan-1-one has a molecular weight of 324.51 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(azepan-1-yl)-3-[[(2S,3R)-2-tert-butyloxolan-3-yl]methylamino]butan-1-one is sourced from PubChem (CID 129329485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).