(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(pyridin-3-ylmethyl)piperazine-2-carboxylic acid

C16H23N3O4 — CID 51440497

IUPAC(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(pyridin-3-ylmethyl)piperazine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCN(Cc2cccnc2)C[C@@H]1C(=O)O
InChIInChI=1S/C16H23N3O4/c1-16(2,3)23-15(22)19-8-7-18(11-13(19)14(20)21)10-12-5-4-6-17-9-12/h4-6,9,13H,7-8,10-11H2,1-3H3,(H,20,21)/t13-/m1/s1
InChIKeyOXHFQEMUPKINAW-CYBMUJFWSA-N
MW321.38 g/mol
LogP1.59
Rot. Bonds3

About (2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(pyridin-3-ylmethyl)piperazine-2-carboxylic acid

(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(pyridin-3-ylmethyl)piperazine-2-carboxylic acid (PubChem CID 51440497) has the molecular formula C16H23N3O4 and a molecular weight of 321.38 g/mol. Its IUPAC name is (2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(pyridin-3-ylmethyl)piperazine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(pyridin-3-ylmethyl)piperazine-2-carboxylic acid
PubChem CID51440497
Molecular FormulaC16H23N3O4
Molecular Weight321.38 g/mol
Exact Mass321.17
IUPAC Name(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(pyridin-3-ylmethyl)piperazine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCN(Cc2cccnc2)C[C@@H]1C(=O)O
InChIInChI=1S/C16H23N3O4/c1-16(2,3)23-15(22)19-8-7-18(11-13(19)14(20)21)10-12-5-4-6-17-9-12/h4-6,9,13H,7-8,10-11H2,1-3H3,(H,20,21)/t13-/m1/s1
InChIKeyOXHFQEMUPKINAW-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)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(pyridin-3-ylmethyl)piperazine-2-carboxylic acid with MolForge

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Related Compounds

(2R)-4-[(4-chlorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 51440451
(2S)-4-[(4-fluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 51440471
(2R)-4-[(4-bromophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 51440493
tert-butyl (4aS,7aS)-6,6-dioxo-1-(pyridin-3-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxylate
CID 124896535
tert-butyl 4-benzyl-2-[(2-methylpropan-2-yl)oxymethyl]piperazine-1-carboxylate;ethane
CID 142251604
tert-butyl (2S)-4-benzyl-2-propan-2-ylpiperazine-1-carboxylate
CID 97290469
(2S,4S)-4-(4-benzylpiperazin-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 129319696
(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-methylpropyl)piperazine-2-carboxylic acid
CID 51440445
3-[[(3S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid
CID 45073033
(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-pyridin-3-yloxypyrrolidine-2-carboxylic acid
CID 24902608
(2R)-N,N-dimethyl-1,4-bis(pyridin-3-ylmethyl)piperazine-2-carboxamide
CID 97325846
(6R)-1-acetyl-4-(pyridin-3-ylmethyl)-1,4-diazepane-6-carboxylic acid
CID 95804985

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(pyridin-3-ylmethyl)piperazine-2-carboxylic acid?
The IUPAC name of (2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(pyridin-3-ylmethyl)piperazine-2-carboxylic acid (CID 51440497) is (2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(pyridin-3-ylmethyl)piperazine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(pyridin-3-ylmethyl)piperazine-2-carboxylic acid?
The canonical SMILES for (2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(pyridin-3-ylmethyl)piperazine-2-carboxylic acid is CC(C)(C)OC(=O)N1CCN(Cc2cccnc2)C[C@@H]1C(=O)O.
What is the InChIKey of (2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(pyridin-3-ylmethyl)piperazine-2-carboxylic acid?
The InChIKey is OXHFQEMUPKINAW-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H23N3O4/c1-16(2,3)23-15(22)19-8-7-18(11-13(19)14(20)21)10-12-5-4-6-17-9-12/h4-6,9,13H,7-8,10-11H2,1-3H3,(H,20,21)/t13-/m1/s1.
What are the key properties of (2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(pyridin-3-ylmethyl)piperazine-2-carboxylic acid?
(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(pyridin-3-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)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(pyridin-3-ylmethyl)piperazine-2-carboxylic acid is sourced from PubChem (CID 51440497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).