(2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-(pyridin-2-ylmethyl)piperazine-2-carboxylic acid

C16H23N3O4 — CID 97173976

IUPAC(2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-(pyridin-2-ylmethyl)piperazine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCN(Cc2ccccn2)[C@@H](C(=O)O)C1
InChIInChI=1S/C16H23N3O4/c1-16(2,3)23-15(22)19-9-8-18(13(11-19)14(20)21)10-12-6-4-5-7-17-12/h4-7,13H,8-11H2,1-3H3,(H,20,21)/t13-/m1/s1
InChIKeyKNDHVIWCJAESJV-CYBMUJFWSA-N
MW321.38 g/mol
LogP1.59
Rot. Bonds3

About (2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-(pyridin-2-ylmethyl)piperazine-2-carboxylic acid

(2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-(pyridin-2-ylmethyl)piperazine-2-carboxylic acid (PubChem CID 97173976) has the molecular formula C16H23N3O4 and a molecular weight of 321.38 g/mol. Its IUPAC name is (2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-(pyridin-2-ylmethyl)piperazine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-(pyridin-2-ylmethyl)piperazine-2-carboxylic acid
PubChem CID97173976
Molecular FormulaC16H23N3O4
Molecular Weight321.38 g/mol
Exact Mass321.17
IUPAC Name(2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-(pyridin-2-ylmethyl)piperazine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCN(Cc2ccccn2)[C@@H](C(=O)O)C1
InChIInChI=1S/C16H23N3O4/c1-16(2,3)23-15(22)19-9-8-18(13(11-19)14(20)21)10-12-6-4-5-7-17-12/h4-7,13H,8-11H2,1-3H3,(H,20,21)/t13-/m1/s1
InChIKeyKNDHVIWCJAESJV-CYBMUJFWSA-N
XLogP1.59
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-(pyridin-2-ylmethyl)piperazine-2-carboxylic acid 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

(2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-(pyrazin-2-ylmethyl)piperazine-2-carboxylic acid
CID 97173988
(2R)-1-[(3-methoxypyrazin-2-yl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 97168277
(2S)-1-[(3-chloropyrazin-2-yl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 97173989
(2S)-1-[(2-bromo-4-pyridinyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 97173979
(2S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-[(1S)-1-pyridin-2-ylethyl]piperazine-2-carboxylic acid
CID 129460310
1-(isoquinolin-5-ylmethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 69098806
tert-butyl 3-[methyl(pyridin-2-ylmethyl)amino]pyrrolidine-1-carboxylate
CID 71647426
(2R)-1-(pyridin-2-ylmethyl)pyrrolidine-2-carboxylic acid
CID 40787079
4-[(2-methylpropan-2-yl)oxycarbonyl]-1-[2-oxo-2-(1,3-thiazol-2-yl)ethyl]piperazine-2-carboxylic acid
CID 71631934
1-(pyridin-2-ylmethyl)piperidine-2-carboxylic acid
CID 3310789
tert-butyl 4-(2-pyridin-2-ylacetyl)piperidine-1-carboxylate
CID 46941819
2-[[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid
CID 45072538

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-(pyridin-2-ylmethyl)piperazine-2-carboxylic acid?
The IUPAC name of (2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-(pyridin-2-ylmethyl)piperazine-2-carboxylic acid (CID 97173976) is (2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-(pyridin-2-ylmethyl)piperazine-2-carboxylic acid.
What is the SMILES notation for (2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-(pyridin-2-ylmethyl)piperazine-2-carboxylic acid?
The canonical SMILES for (2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-(pyridin-2-ylmethyl)piperazine-2-carboxylic acid is CC(C)(C)OC(=O)N1CCN(Cc2ccccn2)[C@@H](C(=O)O)C1.
What is the InChIKey of (2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-(pyridin-2-ylmethyl)piperazine-2-carboxylic acid?
The InChIKey is KNDHVIWCJAESJV-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H23N3O4/c1-16(2,3)23-15(22)19-9-8-18(13(11-19)14(20)21)10-12-6-4-5-7-17-12/h4-7,13H,8-11H2,1-3H3,(H,20,21)/t13-/m1/s1.
What are the key properties of (2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-(pyridin-2-ylmethyl)piperazine-2-carboxylic acid?
(2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-(pyridin-2-ylmethyl)piperazine-2-carboxylic acid has a molecular weight of 321.38 g/mol, XLogP of 1.59, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-(pyridin-2-ylmethyl)piperazine-2-carboxylic acid is sourced from PubChem (CID 97173976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).