4-[[4-(ethoxycarbonylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-3-oxopiperazine-1-carboxylic acid

C19H32N4O7 — CID 91052807

IUPAC4-[[4-(ethoxycarbonylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-3-oxopiperazine-1-carboxylic acid
SMILESCCOC(=O)NC1(CN2CCN(C(=O)O)CC2=O)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C19H32N4O7/c1-5-29-15(25)20-19(13-23-11-10-22(16(26)27)12-14(23)24)6-8-21(9-7-19)17(28)30-18(2,3)4/h5-13H2,1-4H3,(H,20,25)(H,26,27)
InChIKeyUQALTDCPLLKHBM-UHFFFAOYSA-N
MW428.49 g/mol
LogP1.32
Rot. Bonds4

About 4-[[4-(ethoxycarbonylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-3-oxopiperazine-1-carboxylic acid

4-[[4-(ethoxycarbonylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-3-oxopiperazine-1-carboxylic acid (PubChem CID 91052807) has the molecular formula C19H32N4O7 and a molecular weight of 428.49 g/mol. Its IUPAC name is 4-[[4-(ethoxycarbonylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-3-oxopiperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[4-(ethoxycarbonylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-3-oxopiperazine-1-carboxylic acid
PubChem CID91052807
Molecular FormulaC19H32N4O7
Molecular Weight428.49 g/mol
Exact Mass428.23
IUPAC Name4-[[4-(ethoxycarbonylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-3-oxopiperazine-1-carboxylic acid
SMILESCCOC(=O)NC1(CN2CCN(C(=O)O)CC2=O)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C19H32N4O7/c1-5-29-15(25)20-19(13-23-11-10-22(16(26)27)12-14(23)24)6-8-21(9-7-19)17(28)30-18(2,3)4/h5-13H2,1-4H3,(H,20,25)(H,26,27)
InChIKeyUQALTDCPLLKHBM-UHFFFAOYSA-N
XLogP1.32
TPSA128.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[[4-(ethoxycarbonylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-3-oxopiperazine-1-carboxylic acid with MolForge

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Related Compounds

tert-Butyl 2-oxo-1,4,9-triazaspiro[5.5]undecane-9-carboxylate
CID 118798342
1-{[1-(tert-Butoxycarbonyl)-4-ethoxycarbonylamino-4-piperidinyl]methyl}-2-piperazinone
CID 21948286
tert-butyl N-[2-oxo-2-[4-(1-piperidin-4-ylethyl)piperazin-1-yl]ethyl]carbamate
CID 66987888
4-[[4-(Ethoxycarbonylamino)piperidin-4-yl]methyl]-3-oxopiperazine-1-carboxylic acid
CID 91181663
Tert-butyl 4-[[1-methyl-4-(propan-2-yloxycarbonylamino)piperidin-4-yl]methyl]piperazine-1-carboxylate
CID 134435022
Tert-butyl 2-methyl-4-[[1-methyl-4-(propan-2-yloxycarbonylamino)piperidin-4-yl]methyl]piperazine-1-carboxylate
CID 134435031
ethyl N-[4-[(4-ethylpiperazin-1-yl)methyl]-1-methylpiperidin-4-yl]carbamate
CID 134435192
tert-butyl N-[4-[(4-ethylpiperazin-1-yl)methyl]-1-methylpiperidin-4-yl]carbamate
CID 134435195
Tert-butyl 4-[[1-propan-2-yl-4-(propan-2-yloxycarbonylamino)piperidin-4-yl]methyl]piperazine-1-carboxylate
CID 134505523
Tert-butyl 2-methyl-4-[[1-propan-2-yl-4-(propan-2-yloxycarbonylamino)piperidin-4-yl]methyl]piperazine-1-carboxylate
CID 134505524
propan-2-yl N-[4-[(4-ethylpiperazin-1-yl)methyl]-1-methylpiperidin-4-yl]carbamate
CID 134515019
tert-butyl N-[1-[2-(4-methylpiperazin-1-yl)acetyl]piperidin-4-yl]carbamate
CID 141358869

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(ethoxycarbonylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-3-oxopiperazine-1-carboxylic acid?
The IUPAC name of 4-[[4-(ethoxycarbonylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-3-oxopiperazine-1-carboxylic acid (CID 91052807) is 4-[[4-(ethoxycarbonylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-3-oxopiperazine-1-carboxylic acid.
What is the SMILES notation for 4-[[4-(ethoxycarbonylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-3-oxopiperazine-1-carboxylic acid?
The canonical SMILES for 4-[[4-(ethoxycarbonylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-3-oxopiperazine-1-carboxylic acid is CCOC(=O)NC1(CN2CCN(C(=O)O)CC2=O)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of 4-[[4-(ethoxycarbonylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-3-oxopiperazine-1-carboxylic acid?
The InChIKey is UQALTDCPLLKHBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O7/c1-5-29-15(25)20-19(13-23-11-10-22(16(26)27)12-14(23)24)6-8-21(9-7-19)17(28)30-18(2,3)4/h5-13H2,1-4H3,(H,20,25)(H,26,27).
What are the key properties of 4-[[4-(ethoxycarbonylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-3-oxopiperazine-1-carboxylic acid?
4-[[4-(ethoxycarbonylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-3-oxopiperazine-1-carboxylic acid has a molecular weight of 428.49 g/mol, XLogP of 1.32, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(ethoxycarbonylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-3-oxopiperazine-1-carboxylic acid is sourced from PubChem (CID 91052807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).