(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enylpiperazine-2-carboxylic acid

C13H22N2O4 — CID 51440435

IUPAC(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enylpiperazine-2-carboxylic acid
SMILESC=CCN1CCN(C(=O)OC(C)(C)C)[C@@H](C(=O)O)C1
InChIInChI=1S/C13H22N2O4/c1-5-6-14-7-8-15(10(9-14)11(16)17)12(18)19-13(2,3)4/h5,10H,1,6-9H2,2-4H3,(H,16,17)/t10-/m1/s1
InChIKeyYITJYQAVSIBUKP-SNVBAGLBSA-N
MW270.33 g/mol
LogP1.18
Rot. Bonds3

About (2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enylpiperazine-2-carboxylic acid

(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enylpiperazine-2-carboxylic acid (PubChem CID 51440435) has the molecular formula C13H22N2O4 and a molecular weight of 270.33 g/mol. Its IUPAC name is (2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enylpiperazine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enylpiperazine-2-carboxylic acid
PubChem CID51440435
Molecular FormulaC13H22N2O4
Molecular Weight270.33 g/mol
Exact Mass270.16
IUPAC Name(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enylpiperazine-2-carboxylic acid
SMILESC=CCN1CCN(C(=O)OC(C)(C)C)[C@@H](C(=O)O)C1
InChIInChI=1S/C13H22N2O4/c1-5-6-14-7-8-15(10(9-14)11(16)17)12(18)19-13(2,3)4/h5,10H,1,6-9H2,2-4H3,(H,16,17)/t10-/m1/s1
InChIKeyYITJYQAVSIBUKP-SNVBAGLBSA-N
XLogP1.18
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,4-Di-Boc-piperazine-2-carboxylic acid
CID 11255979
(2R)-1,4-bis((tert-butoxy)carbonyl)piperazine-2-carboxylic acid
CID 26339502
4-((Tert-butoxy)carbonyl)-1-methylpiperazine-2-carboxylic acid
CID 60081042
(2S)-1-((tert-butoxy)carbonyl)-4-methylpiperazine-2-carboxylic acid
CID 69844519
1-((Tert-butoxy)carbonyl)-4-methyl-5-oxopiperazine-2-carboxylic acid
CID 130003265
4-((1,1-Dimethylethoxy)carbonyl)-alpha-ethenyl-1-piperazineacetic acid
CID 16217931
(2R)-4-tert-butyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 24874149
4-tert-Butyl-piperazine-1,2-dicarboxylic acid 1-tert-butyl ester
CID 53403122
4-Carbonofluoridoyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 142004936
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(prop-2-enylamino)propanoic Acid
CID 10776685
N-Boc-N-allyl-DL-alanine
CID 14209636
N-Boc-N-allyl-D-alanine
CID 14209637

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enylpiperazine-2-carboxylic acid?
The IUPAC name of (2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enylpiperazine-2-carboxylic acid (CID 51440435) is (2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enylpiperazine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enylpiperazine-2-carboxylic acid?
The canonical SMILES for (2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enylpiperazine-2-carboxylic acid is C=CCN1CCN(C(=O)OC(C)(C)C)[C@@H](C(=O)O)C1.
What is the InChIKey of (2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enylpiperazine-2-carboxylic acid?
The InChIKey is YITJYQAVSIBUKP-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H22N2O4/c1-5-6-14-7-8-15(10(9-14)11(16)17)12(18)19-13(2,3)4/h5,10H,1,6-9H2,2-4H3,(H,16,17)/t10-/m1/s1.
What are the key properties of (2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enylpiperazine-2-carboxylic acid?
(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enylpiperazine-2-carboxylic acid has a molecular weight of 270.33 g/mol, XLogP of 1.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enylpiperazine-2-carboxylic acid is sourced from PubChem (CID 51440435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).