(2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-(4-methyl-2-pyridinyl)piperazine-2-carboxylic acid

C16H23N3O4 — CID 97176220

IUPAC(2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-(4-methyl-2-pyridinyl)piperazine-2-carboxylic acid
SMILESCc1ccnc(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C(=O)O)c1
InChIInChI=1S/C16H23N3O4/c1-11-5-6-17-13(9-11)19-8-7-18(10-12(19)14(20)21)15(22)23-16(2,3)4/h5-6,9,12H,7-8,10H2,1-4H3,(H,20,21)/t12-/m1/s1
InChIKeyJRUQCFJTECYCTH-GFCCVEGCSA-N
MW321.38 g/mol
LogP1.90
Rot. Bonds2

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

(2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-(4-methyl-2-pyridinyl)piperazine-2-carboxylic acid (PubChem CID 97176220) 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-(4-methyl-2-pyridinyl)piperazine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-(4-methyl-2-pyridinyl)piperazine-2-carboxylic acid
PubChem CID97176220
Molecular FormulaC16H23N3O4
Molecular Weight321.38 g/mol
Exact Mass321.17
IUPAC Name(2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-(4-methyl-2-pyridinyl)piperazine-2-carboxylic acid
SMILESCc1ccnc(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C(=O)O)c1
InChIInChI=1S/C16H23N3O4/c1-11-5-6-17-13(9-11)19-8-7-18(10-12(19)14(20)21)15(22)23-16(2,3)4/h5-6,9,12H,7-8,10H2,1-4H3,(H,20,21)/t12-/m1/s1
InChIKeyJRUQCFJTECYCTH-GFCCVEGCSA-N
XLogP1.90
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-1-(4,6-dimethylpyrimidin-2-yl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 95731983
(2R)-1-(4-chloropyrimidin-2-yl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 97173884
(2R)-1-(4-chloro-6-methylpyrimidin-2-yl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 97176306
tert-butyl 6-(4-methyl-2-pyridinyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 175704989
tert-butyl (3S)-4-(4-ethoxy-2-pyridinyl)-3-methylpiperazine-1-carboxylate
CID 118555274
tert-butyl (3S)-3-[(4-methyl-2-pyridinyl)amino]piperidine-1-carboxylate
CID 26385053
tert-butyl 4-[2-methyl-2-(4-methyl-2-pyridinyl)propanoyl]piperazine-1-carboxylate
CID 123722190
(2S)-1-[(2-bromo-4-pyridinyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 97173979
4-[(2-methylpropan-2-yl)oxycarbonyl]-1-(3-methylpyrazine-2-carbonyl)piperazine-2-carboxylic acid
CID 167857436
tert-butyl 8-[4-(dimethylamino)-2-pyridinyl]-3,8-diazabicyclo[4.2.0]octane-3-carboxylate
CID 67117088
tert-butyl N-[1-(4-methyl-2-pyridinyl)pyrrolidin-3-yl]carbamate
CID 18667607
tert-butyl (3R)-3-[(4-methyl-2-pyridinyl)carbamoyl]piperidine-1-carboxylate
CID 41083455

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-(4-methyl-2-pyridinyl)piperazine-2-carboxylic acid?
The IUPAC name of (2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-(4-methyl-2-pyridinyl)piperazine-2-carboxylic acid (CID 97176220) is (2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-(4-methyl-2-pyridinyl)piperazine-2-carboxylic acid.
What is the SMILES notation for (2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-(4-methyl-2-pyridinyl)piperazine-2-carboxylic acid?
The canonical SMILES for (2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-(4-methyl-2-pyridinyl)piperazine-2-carboxylic acid is Cc1ccnc(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C(=O)O)c1.
What is the InChIKey of (2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-(4-methyl-2-pyridinyl)piperazine-2-carboxylic acid?
The InChIKey is JRUQCFJTECYCTH-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H23N3O4/c1-11-5-6-17-13(9-11)19-8-7-18(10-12(19)14(20)21)15(22)23-16(2,3)4/h5-6,9,12H,7-8,10H2,1-4H3,(H,20,21)/t12-/m1/s1.
What are the key properties of (2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-(4-methyl-2-pyridinyl)piperazine-2-carboxylic acid?
(2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-(4-methyl-2-pyridinyl)piperazine-2-carboxylic acid has a molecular weight of 321.38 g/mol, XLogP of 1.90, 2 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-(4-methyl-2-pyridinyl)piperazine-2-carboxylic acid is sourced from PubChem (CID 97176220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).