(1S)-1-(tert-butylamino)-3,3-dimethyl-1-(oxan-4-yl)butan-2-one

C15H29NO2 — CID 176591201

IUPAC(1S)-1-(tert-butylamino)-3,3-dimethyl-1-(oxan-4-yl)butan-2-one
SMILESCC(C)(C)N[C@H](C(=O)C(C)(C)C)C1CCOCC1
InChIInChI=1S/C15H29NO2/c1-14(2,3)13(17)12(16-15(4,5)6)11-7-9-18-10-8-11/h11-12,16H,7-10H2,1-6H3/t12-/m0/s1
InChIKeyYEXAPMXUXGHZLF-LBPRGKRZSA-N
MW255.40 g/mol
LogP2.78
Rot. Bonds3

About (1S)-1-(tert-butylamino)-3,3-dimethyl-1-(oxan-4-yl)butan-2-one

(1S)-1-(tert-butylamino)-3,3-dimethyl-1-(oxan-4-yl)butan-2-one (PubChem CID 176591201) has the molecular formula C15H29NO2 and a molecular weight of 255.40 g/mol. Its IUPAC name is (1S)-1-(tert-butylamino)-3,3-dimethyl-1-(oxan-4-yl)butan-2-one.

Molecular Properties

Compound Name(1S)-1-(tert-butylamino)-3,3-dimethyl-1-(oxan-4-yl)butan-2-one
PubChem CID176591201
Molecular FormulaC15H29NO2
Molecular Weight255.40 g/mol
Exact Mass255.22
IUPAC Name(1S)-1-(tert-butylamino)-3,3-dimethyl-1-(oxan-4-yl)butan-2-one
SMILESCC(C)(C)N[C@H](C(=O)C(C)(C)C)C1CCOCC1
InChIInChI=1S/C15H29NO2/c1-14(2,3)13(17)12(16-15(4,5)6)11-7-9-18-10-8-11/h11-12,16H,7-10H2,1-6H3/t12-/m0/s1
InChIKeyYEXAPMXUXGHZLF-LBPRGKRZSA-N
XLogP2.78
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.40
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-(tert-butylamino)-3,3-dimethyl-1-(oxan-4-yl)butan-2-one?
The IUPAC name of (1S)-1-(tert-butylamino)-3,3-dimethyl-1-(oxan-4-yl)butan-2-one (CID 176591201) is (1S)-1-(tert-butylamino)-3,3-dimethyl-1-(oxan-4-yl)butan-2-one.
What is the SMILES notation for (1S)-1-(tert-butylamino)-3,3-dimethyl-1-(oxan-4-yl)butan-2-one?
The canonical SMILES for (1S)-1-(tert-butylamino)-3,3-dimethyl-1-(oxan-4-yl)butan-2-one is CC(C)(C)N[C@H](C(=O)C(C)(C)C)C1CCOCC1.
What is the InChIKey of (1S)-1-(tert-butylamino)-3,3-dimethyl-1-(oxan-4-yl)butan-2-one?
The InChIKey is YEXAPMXUXGHZLF-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H29NO2/c1-14(2,3)13(17)12(16-15(4,5)6)11-7-9-18-10-8-11/h11-12,16H,7-10H2,1-6H3/t12-/m0/s1.
What are the key properties of (1S)-1-(tert-butylamino)-3,3-dimethyl-1-(oxan-4-yl)butan-2-one?
(1S)-1-(tert-butylamino)-3,3-dimethyl-1-(oxan-4-yl)butan-2-one has a molecular weight of 255.40 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(tert-butylamino)-3,3-dimethyl-1-(oxan-4-yl)butan-2-one is sourced from PubChem (CID 176591201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).