4-[2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclobutyl]oxyethyl]piperazine-1-carboxylic acid

C17H31N3O5 — CID 138695041

IUPAC4-[2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclobutyl]oxyethyl]piperazine-1-carboxylic acid
SMILESCN(C(=O)OC(C)(C)C)C1CC(OCCN2CCN(C(=O)O)CC2)C1
InChIInChI=1S/C17H31N3O5/c1-17(2,3)25-16(23)18(4)13-11-14(12-13)24-10-9-19-5-7-20(8-6-19)15(21)22/h13-14H,5-12H2,1-4H3,(H,21,22)
InChIKeyQHKKUMFEMBCQAC-UHFFFAOYSA-N
MW357.45 g/mol
LogP1.70
Rot. Bonds5

About 4-[2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclobutyl]oxyethyl]piperazine-1-carboxylic acid

4-[2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclobutyl]oxyethyl]piperazine-1-carboxylic acid (PubChem CID 138695041) has the molecular formula C17H31N3O5 and a molecular weight of 357.45 g/mol. Its IUPAC name is 4-[2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclobutyl]oxyethyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclobutyl]oxyethyl]piperazine-1-carboxylic acid
PubChem CID138695041
Molecular FormulaC17H31N3O5
Molecular Weight357.45 g/mol
Exact Mass357.23
IUPAC Name4-[2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclobutyl]oxyethyl]piperazine-1-carboxylic acid
SMILESCN(C(=O)OC(C)(C)C)C1CC(OCCN2CCN(C(=O)O)CC2)C1
InChIInChI=1S/C17H31N3O5/c1-17(2,3)25-16(23)18(4)13-11-14(12-13)24-10-9-19-5-7-20(8-6-19)15(21)22/h13-14H,5-12H2,1-4H3,(H,21,22)
InChIKeyQHKKUMFEMBCQAC-UHFFFAOYSA-N
XLogP1.70
TPSA82.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[3-(2-hydroxyethoxy)cyclobutyl]-N-methylcarbamate
CID 138695042
4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclobutyl]oxypiperidine-1-carboxylic acid
CID 146599300
tert-butyl N-methyl-N-[1-[2-(2-methylcyclohexyl)oxyethyl]piperidin-4-yl]carbamate
CID 86898816
tert-butyl N-(3-hept-6-enoxycyclobutyl)-N-methylcarbamate
CID 178156081
tert-butyl N-methyl-N-(1-propylpiperidin-4-yl)carbamate
CID 63714385
tert-butyl N-[1-(5-aminopentyl)piperidin-4-yl]-N-methylcarbamate
CID 165368889
tert-butyl N-methyl-N-[3-(2-methylpropyl)cyclobutyl]carbamate
CID 118422917
tert-butyl 3-[2-(4-methylpiperazin-1-yl)ethoxy]pyrrolidine-1-carboxylate
CID 123921751
tert-butyl 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclobutane-1-carboxylate
CID 175940322
4-[(2-methylpropan-2-yl)oxycarbonyl-(2-oxoethyl)amino]piperidine-1-carboxylic acid
CID 91152983
tert-butyl N-[1-(5,5-dimethoxypentyl)piperidin-4-yl]-N-methylcarbamate
CID 131721052
tert-butyl N-[4-(3-bromopropoxy)cyclohexyl]-N-methylcarbamate
CID 69199156

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclobutyl]oxyethyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclobutyl]oxyethyl]piperazine-1-carboxylic acid (CID 138695041) is 4-[2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclobutyl]oxyethyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclobutyl]oxyethyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclobutyl]oxyethyl]piperazine-1-carboxylic acid is CN(C(=O)OC(C)(C)C)C1CC(OCCN2CCN(C(=O)O)CC2)C1.
What is the InChIKey of 4-[2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclobutyl]oxyethyl]piperazine-1-carboxylic acid?
The InChIKey is QHKKUMFEMBCQAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N3O5/c1-17(2,3)25-16(23)18(4)13-11-14(12-13)24-10-9-19-5-7-20(8-6-19)15(21)22/h13-14H,5-12H2,1-4H3,(H,21,22).
What are the key properties of 4-[2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclobutyl]oxyethyl]piperazine-1-carboxylic acid?
4-[2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclobutyl]oxyethyl]piperazine-1-carboxylic acid has a molecular weight of 357.45 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclobutyl]oxyethyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 138695041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).