(2S)-N-tert-butyl-2-hydroxy-6,6-dimethyl-5-oxoheptanamide

C13H25NO3 — CID 58491893

IUPAC(2S)-N-tert-butyl-2-hydroxy-6,6-dimethyl-5-oxoheptanamide
SMILESCC(C)(C)NC(=O)[C@@H](O)CCC(=O)C(C)(C)C
InChIInChI=1S/C13H25NO3/c1-12(2,3)10(16)8-7-9(15)11(17)14-13(4,5)6/h9,15H,7-8H2,1-6H3,(H,14,17)/t9-/m0/s1
InChIKeyBXEWEUQPVWVOFW-VIFPVBQESA-N
MW243.35 g/mol
LogP1.66
Rot. Bonds4

About (2S)-N-tert-butyl-2-hydroxy-6,6-dimethyl-5-oxoheptanamide

(2S)-N-tert-butyl-2-hydroxy-6,6-dimethyl-5-oxoheptanamide (PubChem CID 58491893) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is (2S)-N-tert-butyl-2-hydroxy-6,6-dimethyl-5-oxoheptanamide.

Molecular Properties

Compound Name(2S)-N-tert-butyl-2-hydroxy-6,6-dimethyl-5-oxoheptanamide
PubChem CID58491893
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Name(2S)-N-tert-butyl-2-hydroxy-6,6-dimethyl-5-oxoheptanamide
SMILESCC(C)(C)NC(=O)[C@@H](O)CCC(=O)C(C)(C)C
InChIInChI=1S/C13H25NO3/c1-12(2,3)10(16)8-7-9(15)11(17)14-13(4,5)6/h9,15H,7-8H2,1-6H3,(H,14,17)/t9-/m0/s1
InChIKeyBXEWEUQPVWVOFW-VIFPVBQESA-N
XLogP1.66
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-tert-butyl-2-hydroxy-6,6-dimethyl-5-oxoheptanamide?
The IUPAC name of (2S)-N-tert-butyl-2-hydroxy-6,6-dimethyl-5-oxoheptanamide (CID 58491893) is (2S)-N-tert-butyl-2-hydroxy-6,6-dimethyl-5-oxoheptanamide.
What is the SMILES notation for (2S)-N-tert-butyl-2-hydroxy-6,6-dimethyl-5-oxoheptanamide?
The canonical SMILES for (2S)-N-tert-butyl-2-hydroxy-6,6-dimethyl-5-oxoheptanamide is CC(C)(C)NC(=O)[C@@H](O)CCC(=O)C(C)(C)C.
What is the InChIKey of (2S)-N-tert-butyl-2-hydroxy-6,6-dimethyl-5-oxoheptanamide?
The InChIKey is BXEWEUQPVWVOFW-VIFPVBQESA-N. The full InChI is InChI=1S/C13H25NO3/c1-12(2,3)10(16)8-7-9(15)11(17)14-13(4,5)6/h9,15H,7-8H2,1-6H3,(H,14,17)/t9-/m0/s1.
What are the key properties of (2S)-N-tert-butyl-2-hydroxy-6,6-dimethyl-5-oxoheptanamide?
(2S)-N-tert-butyl-2-hydroxy-6,6-dimethyl-5-oxoheptanamide has a molecular weight of 243.35 g/mol, XLogP of 1.66, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-tert-butyl-2-hydroxy-6,6-dimethyl-5-oxoheptanamide is sourced from PubChem (CID 58491893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).