methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-oxocyclohexyl)acetate

C14H23NO5 — CID 58911914

IUPACmethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-oxocyclohexyl)acetate
SMILESCOC(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCC(=O)CC1
InChIInChI=1S/C14H23NO5/c1-14(2,3)20-13(18)15-11(12(17)19-4)9-5-7-10(16)8-6-9/h9,11H,5-8H2,1-4H3,(H,15,18)/t11-/m0/s1
InChIKeyGGNLSAXWVSAWIV-NSHDSACASA-N
MW285.34 g/mol
LogP1.81
Rot. Bonds3

About methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-oxocyclohexyl)acetate

methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-oxocyclohexyl)acetate (PubChem CID 58911914) has the molecular formula C14H23NO5 and a molecular weight of 285.34 g/mol. Its IUPAC name is methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-oxocyclohexyl)acetate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-oxocyclohexyl)acetate
PubChem CID58911914
Molecular FormulaC14H23NO5
Molecular Weight285.34 g/mol
Exact Mass285.16
IUPAC Namemethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-oxocyclohexyl)acetate
SMILESCOC(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCC(=O)CC1
InChIInChI=1S/C14H23NO5/c1-14(2,3)20-13(18)15-11(12(17)19-4)9-5-7-10(16)8-6-9/h9,11H,5-8H2,1-4H3,(H,15,18)/t11-/m0/s1
InChIKeyGGNLSAXWVSAWIV-NSHDSACASA-N
XLogP1.81
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-piperidin-4-ylacetate
CID 86309585
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxan-4-yl)acetate
CID 42614608
tert-butyl N-[1-(3-oxocyclopentyl)ethyl]carbamate
CID 178200958
methyl 2-(1-acetylazetidin-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 169194354
3-[2-methoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]azetidine-1-carboxylic acid
CID 141430823
tert-butyl N-[(1S)-1-cyclopentyl-2-fluoro-2-oxoethyl]carbamate
CID 87401436
2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;methyl 2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 158473045
tert-butyl N-(2-amino-1-cyclohexyl-2-oxoethyl)carbamate
CID 75423323
tert-butyl N-[1-cyclopropyl-2-(methylamino)-2-oxoethyl]carbamate
CID 130156540
chloromethyl 2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 165440604
methyl (2S)-2-[(4S)-2-bromo-4-sulfanylcyclohex-2-en-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 154793051
dimethyl 3-[(1S)-2-methoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]cyclopropane-1,2-dicarboxylate
CID 70211092

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-oxocyclohexyl)acetate?
The IUPAC name of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-oxocyclohexyl)acetate (CID 58911914) is methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-oxocyclohexyl)acetate.
What is the SMILES notation for methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-oxocyclohexyl)acetate?
The canonical SMILES for methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-oxocyclohexyl)acetate is COC(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCC(=O)CC1.
What is the InChIKey of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-oxocyclohexyl)acetate?
The InChIKey is GGNLSAXWVSAWIV-NSHDSACASA-N. The full InChI is InChI=1S/C14H23NO5/c1-14(2,3)20-13(18)15-11(12(17)19-4)9-5-7-10(16)8-6-9/h9,11H,5-8H2,1-4H3,(H,15,18)/t11-/m0/s1.
What are the key properties of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-oxocyclohexyl)acetate?
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-oxocyclohexyl)acetate has a molecular weight of 285.34 g/mol, XLogP of 1.81, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-oxocyclohexyl)acetate is sourced from PubChem (CID 58911914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).