prop-2-enyl (3S)-3-[[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]methyl]-5-oxopiperazine-1-carboxylate

C17H29N3O5 — CID 70111314

IUPACprop-2-enyl (3S)-3-[[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]methyl]-5-oxopiperazine-1-carboxylate
SMILESC=CCOC(=O)N1CC(=O)N[C@H](CN(C(=O)OC(C)(C)C)C(C)C)C1
InChIInChI=1S/C17H29N3O5/c1-7-8-24-15(22)19-9-13(18-14(21)11-19)10-20(12(2)3)16(23)25-17(4,5)6/h7,12-13H,1,8-11H2,2-6H3,(H,18,21)/t13-/m0/s1
InChIKeyNJKYWIXVQZQHPJ-ZDUSSCGKSA-N
MW355.44 g/mol
LogP1.75
Rot. Bonds5

About prop-2-enyl (3S)-3-[[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]methyl]-5-oxopiperazine-1-carboxylate

prop-2-enyl (3S)-3-[[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]methyl]-5-oxopiperazine-1-carboxylate (PubChem CID 70111314) has the molecular formula C17H29N3O5 and a molecular weight of 355.44 g/mol. Its IUPAC name is prop-2-enyl (3S)-3-[[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]methyl]-5-oxopiperazine-1-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (3S)-3-[[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]methyl]-5-oxopiperazine-1-carboxylate
PubChem CID70111314
Molecular FormulaC17H29N3O5
Molecular Weight355.44 g/mol
Exact Mass355.21
IUPAC Nameprop-2-enyl (3S)-3-[[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]methyl]-5-oxopiperazine-1-carboxylate
SMILESC=CCOC(=O)N1CC(=O)N[C@H](CN(C(=O)OC(C)(C)C)C(C)C)C1
InChIInChI=1S/C17H29N3O5/c1-7-8-24-15(22)19-9-13(18-14(21)11-19)10-20(12(2)3)16(23)25-17(4,5)6/h7,12-13H,1,8-11H2,2-6H3,(H,18,21)/t13-/m0/s1
InChIKeyNJKYWIXVQZQHPJ-ZDUSSCGKSA-N
XLogP1.75
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (3S)-3-[[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]methyl]-5-oxopiperazine-1-carboxylate?
The IUPAC name of prop-2-enyl (3S)-3-[[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]methyl]-5-oxopiperazine-1-carboxylate (CID 70111314) is prop-2-enyl (3S)-3-[[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]methyl]-5-oxopiperazine-1-carboxylate.
What is the SMILES notation for prop-2-enyl (3S)-3-[[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]methyl]-5-oxopiperazine-1-carboxylate?
The canonical SMILES for prop-2-enyl (3S)-3-[[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]methyl]-5-oxopiperazine-1-carboxylate is C=CCOC(=O)N1CC(=O)N[C@H](CN(C(=O)OC(C)(C)C)C(C)C)C1.
What is the InChIKey of prop-2-enyl (3S)-3-[[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]methyl]-5-oxopiperazine-1-carboxylate?
The InChIKey is NJKYWIXVQZQHPJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H29N3O5/c1-7-8-24-15(22)19-9-13(18-14(21)11-19)10-20(12(2)3)16(23)25-17(4,5)6/h7,12-13H,1,8-11H2,2-6H3,(H,18,21)/t13-/m0/s1.
What are the key properties of prop-2-enyl (3S)-3-[[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]methyl]-5-oxopiperazine-1-carboxylate?
prop-2-enyl (3S)-3-[[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]methyl]-5-oxopiperazine-1-carboxylate has a molecular weight of 355.44 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (3S)-3-[[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]methyl]-5-oxopiperazine-1-carboxylate is sourced from PubChem (CID 70111314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).