ditert-butyl 2-(hydroxymethyl)-2-prop-2-enylpiperazine-1,4-dicarboxylate

C18H32N2O5 — CID 118358736

IUPACditert-butyl 2-(hydroxymethyl)-2-prop-2-enylpiperazine-1,4-dicarboxylate
SMILESC=CCC1(CO)CN(C(=O)OC(C)(C)C)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H32N2O5/c1-8-9-18(13-21)12-19(14(22)24-16(2,3)4)10-11-20(18)15(23)25-17(5,6)7/h8,21H,1,9-13H2,2-7H3
InChIKeyONHDHOKWIJRLRY-UHFFFAOYSA-N
MW356.46 g/mol
LogP2.78
Rot. Bonds3

About ditert-butyl 2-(hydroxymethyl)-2-prop-2-enylpiperazine-1,4-dicarboxylate

ditert-butyl 2-(hydroxymethyl)-2-prop-2-enylpiperazine-1,4-dicarboxylate (PubChem CID 118358736) has the molecular formula C18H32N2O5 and a molecular weight of 356.46 g/mol. Its IUPAC name is ditert-butyl 2-(hydroxymethyl)-2-prop-2-enylpiperazine-1,4-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl 2-(hydroxymethyl)-2-prop-2-enylpiperazine-1,4-dicarboxylate
PubChem CID118358736
Molecular FormulaC18H32N2O5
Molecular Weight356.46 g/mol
Exact Mass356.23
IUPAC Nameditert-butyl 2-(hydroxymethyl)-2-prop-2-enylpiperazine-1,4-dicarboxylate
SMILESC=CCC1(CO)CN(C(=O)OC(C)(C)C)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H32N2O5/c1-8-9-18(13-21)12-19(14(22)24-16(2,3)4)10-11-20(18)15(23)25-17(5,6)7/h8,21H,1,9-13H2,2-7H3
InChIKeyONHDHOKWIJRLRY-UHFFFAOYSA-N
XLogP2.78
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.46
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ditert-butyl 2-(hydroxymethyl)-2-prop-2-enylpiperazine-1,4-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 2,2-bis(prop-2-enyl)pyrrolidine-1-carboxylate
CID 25155771
(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-prop-2-enylpiperidine-3-carboxylic acid
CID 86314284
tert-butyl 3,5-dioxo-4,4-bis(prop-2-enyl)piperidine-1-carboxylate
CID 171548647
1-O-tert-butyl 3-O-methyl 3-prop-2-enylpiperidine-1,3-dicarboxylate
CID 67479344
tert-butyl 3-hydroxy-3-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 71630502
ditert-butyl 6-hydroxy-6-methyl-1,4-diazepane-1,4-dicarboxylate
CID 89456794
2-tert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1,2-dicarboxylic acid
CID 90868223
tert-butyl 4-(2,2-difluoropent-4-enoyl)piperazine-1-carboxylate
CID 10804451
1-O,4-O-ditert-butyl 2-O-methyl 2-(methoxymethyl)piperazine-1,2,4-tricarboxylate
CID 170330703
tert-butyl (1S,5R)-1-prop-2-enyl-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 102599076
ditert-butyl 2-(3-ethoxy-3-oxoprop-1-enyl)-2-methylpiperazine-1,4-dicarboxylate
CID 68769224
1-[(2-methylpropan-2-yl)oxycarbonyl]-3-pent-4-enylpyrrolidine-3-carboxylic acid
CID 79426257

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-(hydroxymethyl)-2-prop-2-enylpiperazine-1,4-dicarboxylate?
The IUPAC name of ditert-butyl 2-(hydroxymethyl)-2-prop-2-enylpiperazine-1,4-dicarboxylate (CID 118358736) is ditert-butyl 2-(hydroxymethyl)-2-prop-2-enylpiperazine-1,4-dicarboxylate.
What is the SMILES notation for ditert-butyl 2-(hydroxymethyl)-2-prop-2-enylpiperazine-1,4-dicarboxylate?
The canonical SMILES for ditert-butyl 2-(hydroxymethyl)-2-prop-2-enylpiperazine-1,4-dicarboxylate is C=CCC1(CO)CN(C(=O)OC(C)(C)C)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl 2-(hydroxymethyl)-2-prop-2-enylpiperazine-1,4-dicarboxylate?
The InChIKey is ONHDHOKWIJRLRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N2O5/c1-8-9-18(13-21)12-19(14(22)24-16(2,3)4)10-11-20(18)15(23)25-17(5,6)7/h8,21H,1,9-13H2,2-7H3.
What are the key properties of ditert-butyl 2-(hydroxymethyl)-2-prop-2-enylpiperazine-1,4-dicarboxylate?
ditert-butyl 2-(hydroxymethyl)-2-prop-2-enylpiperazine-1,4-dicarboxylate has a molecular weight of 356.46 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2-(hydroxymethyl)-2-prop-2-enylpiperazine-1,4-dicarboxylate is sourced from PubChem (CID 118358736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).