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

C16H20ClN3O5 — CID 86331737

IUPAC(2R)-1-(2-chloropyridine-3-carbonyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2cccnc2Cl)[C@@H](C(=O)O)C1
InChIInChI=1S/C16H20ClN3O5/c1-16(2,3)25-15(24)19-7-8-20(11(9-19)14(22)23)13(21)10-5-4-6-18-12(10)17/h4-6,11H,7-9H2,1-3H3,(H,22,23)/t11-/m1/s1
InChIKeyLQAVNMCCVSWEKN-LLVKDONJSA-N
MW369.81 g/mol
LogP1.88
Rot. Bonds2

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

(2R)-1-(2-chloropyridine-3-carbonyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid (PubChem CID 86331737) has the molecular formula C16H20ClN3O5 and a molecular weight of 369.81 g/mol. Its IUPAC name is (2R)-1-(2-chloropyridine-3-carbonyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-(2-chloropyridine-3-carbonyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
PubChem CID86331737
Molecular FormulaC16H20ClN3O5
Molecular Weight369.81 g/mol
Exact Mass369.11
IUPAC Name(2R)-1-(2-chloropyridine-3-carbonyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2cccnc2Cl)[C@@H](C(=O)O)C1
InChIInChI=1S/C16H20ClN3O5/c1-16(2,3)25-15(24)19-7-8-20(11(9-19)14(22)23)13(21)10-5-4-6-18-12(10)17/h4-6,11H,7-9H2,1-3H3,(H,22,23)/t11-/m1/s1
InChIKeyLQAVNMCCVSWEKN-LLVKDONJSA-N
XLogP1.88
TPSA100.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.81
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2R)-4-(2-chloropyridine-3-carbonyl)-2-methylpiperazine-1-carboxylate
CID 86331566
4-[(2-methylpropan-2-yl)oxycarbonyl]-1-(3-methylpyrazine-2-carbonyl)piperazine-2-carboxylic acid
CID 167857436
(2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-(thiophene-2-carbonyl)piperazine-2-carboxylic acid
CID 97173860
tert-butyl 3-[(2-chloropyridine-3-carbonyl)-methylamino]piperidine-1-carboxylate
CID 66570109
tert-butyl 3-[[(2-chloropyridine-3-carbonyl)-methylamino]methyl]pyrrolidine-1-carboxylate
CID 71647741
(2S)-1-(2-chloropyridine-3-carbonyl)piperidine-2-carboxylic acid
CID 97169127
(2S)-1-[(3-chloropyrazin-2-yl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 97173989
tert-butyl (3S)-3-[[(2-chloropyridine-3-carbonyl)-methylamino]methyl]piperidine-1-carboxylate
CID 97167251
1-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 59325209
4-[(2-methylpropan-2-yl)oxycarbonyl]-1-(3-methylthiophene-2-carbonyl)piperazine-2-carboxylic acid
CID 66569646
tert-butyl 4-[[(2-chloropyridine-3-carbonyl)amino]methyl]piperidine-1-carboxylate
CID 66569724
(2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-(pyridin-2-ylmethyl)piperazine-2-carboxylic acid
CID 97173976

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(2-chloropyridine-3-carbonyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid?
The IUPAC name of (2R)-1-(2-chloropyridine-3-carbonyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid (CID 86331737) is (2R)-1-(2-chloropyridine-3-carbonyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-(2-chloropyridine-3-carbonyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid?
The canonical SMILES for (2R)-1-(2-chloropyridine-3-carbonyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid is CC(C)(C)OC(=O)N1CCN(C(=O)c2cccnc2Cl)[C@@H](C(=O)O)C1.
What is the InChIKey of (2R)-1-(2-chloropyridine-3-carbonyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid?
The InChIKey is LQAVNMCCVSWEKN-LLVKDONJSA-N. The full InChI is InChI=1S/C16H20ClN3O5/c1-16(2,3)25-15(24)19-7-8-20(11(9-19)14(22)23)13(21)10-5-4-6-18-12(10)17/h4-6,11H,7-9H2,1-3H3,(H,22,23)/t11-/m1/s1.
What are the key properties of (2R)-1-(2-chloropyridine-3-carbonyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid?
(2R)-1-(2-chloropyridine-3-carbonyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid has a molecular weight of 369.81 g/mol, XLogP of 1.88, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(2-chloropyridine-3-carbonyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid is sourced from PubChem (CID 86331737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).