4-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2-methylpiperazine-1-carboxylic acid

C19H33N3O5 — CID 175258261

IUPAC4-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2-methylpiperazine-1-carboxylic acid
SMILESCC1CN(C(=O)C(NC(=O)OC(C)(C)C)C2CCCCC2)CCN1C(=O)O
InChIInChI=1S/C19H33N3O5/c1-13-12-21(10-11-22(13)18(25)26)16(23)15(14-8-6-5-7-9-14)20-17(24)27-19(2,3)4/h13-15H,5-12H2,1-4H3,(H,20,24)(H,25,26)
InChIKeyVBAFCKSBBQOTOX-UHFFFAOYSA-N
MW383.49 g/mol
LogP2.67
Rot. Bonds3

About 4-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2-methylpiperazine-1-carboxylic acid

4-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2-methylpiperazine-1-carboxylic acid (PubChem CID 175258261) has the molecular formula C19H33N3O5 and a molecular weight of 383.49 g/mol. Its IUPAC name is 4-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2-methylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2-methylpiperazine-1-carboxylic acid
PubChem CID175258261
Molecular FormulaC19H33N3O5
Molecular Weight383.49 g/mol
Exact Mass383.24
IUPAC Name4-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2-methylpiperazine-1-carboxylic acid
SMILESCC1CN(C(=O)C(NC(=O)OC(C)(C)C)C2CCCCC2)CCN1C(=O)O
InChIInChI=1S/C19H33N3O5/c1-13-12-21(10-11-22(13)18(25)26)16(23)15(14-8-6-5-7-9-14)20-17(24)27-19(2,3)4/h13-15H,5-12H2,1-4H3,(H,20,24)(H,25,26)
InChIKeyVBAFCKSBBQOTOX-UHFFFAOYSA-N
XLogP2.67
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2-methylpiperazine-1-carboxylic acid with MolForge

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Related Compounds

tert-butyl N-[1-cyclobutyl-2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]carbamate
CID 67772156
(2S)-1-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]azetidine-2-carboxylic acid
CID 175131953
(2S)-1-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylic acid
CID 166747936
cesium;carbanide;2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 156707801
tert-butyl N-[(1S)-1-cyclohexyl-2-[4-(6-methoxy-1-methylindole-2-carbonyl)-2-methylpiperazin-1-yl]-2-oxoethyl]carbamate
CID 175103893
tert-butyl N-(2-amino-1-cyclohexyl-2-oxoethyl)carbamate
CID 75423323
N-cyclohexylcyclohexanamine;2-cyclopentyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 66756723
tert-butyl N-[1-cyclobutyl-2-(2-ethyl-1,4-oxazepan-4-yl)-2-oxoethyl]carbamate
CID 154760750
1-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(cyclopropanecarbonyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-6-carboxylic acid
CID 67280654
tert-butyl 4-(2-acetamido-2-cyclohexylacetyl)piperazine-1-carboxylate
CID 145446627
tert-butyl N-[(1S)-1-cyclopentyl-2-fluoro-2-oxoethyl]carbamate
CID 87401436
tert-butyl N-(2-amino-1-cyclohexyl-2-sulfanylideneethyl)carbamate
CID 62666468

Frequently Asked Questions

What is the IUPAC name of 4-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2-methylpiperazine-1-carboxylic acid?
The IUPAC name of 4-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2-methylpiperazine-1-carboxylic acid (CID 175258261) is 4-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2-methylpiperazine-1-carboxylic acid.
What is the SMILES notation for 4-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2-methylpiperazine-1-carboxylic acid?
The canonical SMILES for 4-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2-methylpiperazine-1-carboxylic acid is CC1CN(C(=O)C(NC(=O)OC(C)(C)C)C2CCCCC2)CCN1C(=O)O.
What is the InChIKey of 4-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2-methylpiperazine-1-carboxylic acid?
The InChIKey is VBAFCKSBBQOTOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N3O5/c1-13-12-21(10-11-22(13)18(25)26)16(23)15(14-8-6-5-7-9-14)20-17(24)27-19(2,3)4/h13-15H,5-12H2,1-4H3,(H,20,24)(H,25,26).
What are the key properties of 4-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2-methylpiperazine-1-carboxylic acid?
4-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2-methylpiperazine-1-carboxylic acid has a molecular weight of 383.49 g/mol, XLogP of 2.67, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2-methylpiperazine-1-carboxylic acid is sourced from PubChem (CID 175258261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).