2,2-dimethylpropyl 2-[(2S)-1-cyclohexyl-1-oxopropan-2-yl]iminoacetate

C16H27NO3 — CID 173255507

IUPAC2,2-dimethylpropyl 2-[(2S)-1-cyclohexyl-1-oxopropan-2-yl]iminoacetate
SMILESC[C@H](/N=C/C(=O)OCC(C)(C)C)C(=O)C1CCCCC1
InChIInChI=1S/C16H27NO3/c1-12(15(19)13-8-6-5-7-9-13)17-10-14(18)20-11-16(2,3)4/h10,12-13H,5-9,11H2,1-4H3/b17-10+/t12-/m0/s1
InChIKeyRGMQODVKSBPXQI-VAKHEIKFSA-N
MW281.40 g/mol
LogP3.18
Rot. Bonds5

About 2,2-dimethylpropyl 2-[(2S)-1-cyclohexyl-1-oxopropan-2-yl]iminoacetate

2,2-dimethylpropyl 2-[(2S)-1-cyclohexyl-1-oxopropan-2-yl]iminoacetate (PubChem CID 173255507) has the molecular formula C16H27NO3 and a molecular weight of 281.40 g/mol. Its IUPAC name is 2,2-dimethylpropyl 2-[(2S)-1-cyclohexyl-1-oxopropan-2-yl]iminoacetate.

Molecular Properties

Compound Name2,2-dimethylpropyl 2-[(2S)-1-cyclohexyl-1-oxopropan-2-yl]iminoacetate
PubChem CID173255507
Molecular FormulaC16H27NO3
Molecular Weight281.40 g/mol
Exact Mass281.20
IUPAC Name2,2-dimethylpropyl 2-[(2S)-1-cyclohexyl-1-oxopropan-2-yl]iminoacetate
SMILESC[C@H](/N=C/C(=O)OCC(C)(C)C)C(=O)C1CCCCC1
InChIInChI=1S/C16H27NO3/c1-12(15(19)13-8-6-5-7-9-13)17-10-14(18)20-11-16(2,3)4/h10,12-13H,5-9,11H2,1-4H3/b17-10+/t12-/m0/s1
InChIKeyRGMQODVKSBPXQI-VAKHEIKFSA-N
XLogP3.18
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

bis(2,2-dimethylpropyl) 2-cyclopentyl-2-(2-methylpropyl)propanedioate
CID 118088481
2,2-dimethylpropyl (2S)-2-(cyclobutanecarbonylamino)propanoate
CID 95572933
bis(2,2-dimethylpropyl) (Z)-but-2-enedioate
CID 87865540
2-amino-1-cyclohexyl-3-methylpentan-1-one
CID 59078548
2,2-dimethylpropyl (Z)-but-2-enoate
CID 144512748
bis(2,2-dimethylpropyl) 2-cyclopentyl-2-(3-methylbutyl)propanedioate
CID 118088525
bis(2,2-dimethylpropyl) 2-(cyclohexylmethyl)-3-propylbutanedioate
CID 22241893
(2S)-2-(tert-butylamino)-1-cyclohexylpropan-1-one
CID 138462216
2-methylpropyl 2-cyclohexyl-2-methylpropanoate
CID 162502207
(2-ethylperoxy-2-methylbutyl) cyclohexanecarboxylate
CID 175142808
2,2-dimethylpropyl pent-2-enoate
CID 141038283
2-(cyclohexanecarbonyl)butanoic acid
CID 54295609

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl 2-[(2S)-1-cyclohexyl-1-oxopropan-2-yl]iminoacetate?
The IUPAC name of 2,2-dimethylpropyl 2-[(2S)-1-cyclohexyl-1-oxopropan-2-yl]iminoacetate (CID 173255507) is 2,2-dimethylpropyl 2-[(2S)-1-cyclohexyl-1-oxopropan-2-yl]iminoacetate.
What is the SMILES notation for 2,2-dimethylpropyl 2-[(2S)-1-cyclohexyl-1-oxopropan-2-yl]iminoacetate?
The canonical SMILES for 2,2-dimethylpropyl 2-[(2S)-1-cyclohexyl-1-oxopropan-2-yl]iminoacetate is C[C@H](/N=C/C(=O)OCC(C)(C)C)C(=O)C1CCCCC1.
What is the InChIKey of 2,2-dimethylpropyl 2-[(2S)-1-cyclohexyl-1-oxopropan-2-yl]iminoacetate?
The InChIKey is RGMQODVKSBPXQI-VAKHEIKFSA-N. The full InChI is InChI=1S/C16H27NO3/c1-12(15(19)13-8-6-5-7-9-13)17-10-14(18)20-11-16(2,3)4/h10,12-13H,5-9,11H2,1-4H3/b17-10+/t12-/m0/s1.
What are the key properties of 2,2-dimethylpropyl 2-[(2S)-1-cyclohexyl-1-oxopropan-2-yl]iminoacetate?
2,2-dimethylpropyl 2-[(2S)-1-cyclohexyl-1-oxopropan-2-yl]iminoacetate has a molecular weight of 281.40 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl 2-[(2S)-1-cyclohexyl-1-oxopropan-2-yl]iminoacetate is sourced from PubChem (CID 173255507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).