[1-oxo-1-(propan-2-ylamino)hexan-2-yl] benzoate

C16H23NO3 — CID 12066050

IUPAC[1-oxo-1-(propan-2-ylamino)hexan-2-yl] benzoate
SMILESCCCCC(OC(=O)c1ccccc1)C(=O)NC(C)C
InChIInChI=1S/C16H23NO3/c1-4-5-11-14(15(18)17-12(2)3)20-16(19)13-9-7-6-8-10-13/h6-10,12,14H,4-5,11H2,1-3H3,(H,17,18)
InChIKeyWORCUVPZISOXEH-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.93
Rot. Bonds7

About [1-oxo-1-(propan-2-ylamino)hexan-2-yl] benzoate

[1-oxo-1-(propan-2-ylamino)hexan-2-yl] benzoate (PubChem CID 12066050) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is [1-oxo-1-(propan-2-ylamino)hexan-2-yl] benzoate.

Molecular Properties

Compound Name[1-oxo-1-(propan-2-ylamino)hexan-2-yl] benzoate
PubChem CID12066050
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name[1-oxo-1-(propan-2-ylamino)hexan-2-yl] benzoate
SMILESCCCCC(OC(=O)c1ccccc1)C(=O)NC(C)C
InChIInChI=1S/C16H23NO3/c1-4-5-11-14(15(18)17-12(2)3)20-16(19)13-9-7-6-8-10-13/h6-10,12,14H,4-5,11H2,1-3H3,(H,17,18)
InChIKeyWORCUVPZISOXEH-UHFFFAOYSA-N
XLogP2.93
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1-methoxy-1-oxoheptan-2-yl) benzoate
CID 13122642
[(2S)-3-[(1R)-1-benzoyloxyethyl]heptan-2-yl] benzoate
CID 71254436
[(2S)-pentan-2-yl] benzoate
CID 101019298
(1-anilino-1-oxohexan-2-yl) acetate
CID 134107020
[(2R)-1-[[(2S,3S,4R)-16-methyl-1,3,4-tris(phenylmethoxy)heptadecan-2-yl]amino]-1-oxodocosan-2-yl] benzoate
CID 10396279
1-hydroxydecyl benzoate
CID 54112556
1-phenylhexyl benzoate
CID 57263824
octan-3-yl benzoate
CID 12820016
(1-anilino-1-oxohexan-2-yl) carbamate
CID 175484349
methyl benzoate;pentane
CID 142510193
(7-bromo-2-oxoheptan-3-yl) benzoate
CID 122401542
(6-bromo-2-oxohexan-3-yl) benzoate
CID 122401541

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(propan-2-ylamino)hexan-2-yl] benzoate?
The IUPAC name of [1-oxo-1-(propan-2-ylamino)hexan-2-yl] benzoate (CID 12066050) is [1-oxo-1-(propan-2-ylamino)hexan-2-yl] benzoate.
What is the SMILES notation for [1-oxo-1-(propan-2-ylamino)hexan-2-yl] benzoate?
The canonical SMILES for [1-oxo-1-(propan-2-ylamino)hexan-2-yl] benzoate is CCCCC(OC(=O)c1ccccc1)C(=O)NC(C)C.
What is the InChIKey of [1-oxo-1-(propan-2-ylamino)hexan-2-yl] benzoate?
The InChIKey is WORCUVPZISOXEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-4-5-11-14(15(18)17-12(2)3)20-16(19)13-9-7-6-8-10-13/h6-10,12,14H,4-5,11H2,1-3H3,(H,17,18).
What are the key properties of [1-oxo-1-(propan-2-ylamino)hexan-2-yl] benzoate?
[1-oxo-1-(propan-2-ylamino)hexan-2-yl] benzoate has a molecular weight of 277.36 g/mol, XLogP of 2.93, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(propan-2-ylamino)hexan-2-yl] benzoate is sourced from PubChem (CID 12066050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).