2-[(6-chloro-2-pyridinyl)carbamoyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid

C16H21ClN4O5 — CID 129217054

IUPAC2-[(6-chloro-2-pyridinyl)carbamoyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)O)C(C(=O)Nc2cccc(Cl)n2)C1
InChIInChI=1S/C16H21ClN4O5/c1-16(2,3)26-15(25)20-7-8-21(14(23)24)10(9-20)13(22)19-12-6-4-5-11(17)18-12/h4-6,10H,7-9H2,1-3H3,(H,23,24)(H,18,19,22)
InChIKeyFPPDRPCVJKZJJI-UHFFFAOYSA-N
MW384.82 g/mol
LogP2.27
Rot. Bonds2

About 2-[(6-chloro-2-pyridinyl)carbamoyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid

2-[(6-chloro-2-pyridinyl)carbamoyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid (PubChem CID 129217054) has the molecular formula C16H21ClN4O5 and a molecular weight of 384.82 g/mol. Its IUPAC name is 2-[(6-chloro-2-pyridinyl)carbamoyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name2-[(6-chloro-2-pyridinyl)carbamoyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid
PubChem CID129217054
Molecular FormulaC16H21ClN4O5
Molecular Weight384.82 g/mol
Exact Mass384.12
IUPAC Name2-[(6-chloro-2-pyridinyl)carbamoyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)O)C(C(=O)Nc2cccc(Cl)n2)C1
InChIInChI=1S/C16H21ClN4O5/c1-16(2,3)26-15(25)20-7-8-21(14(23)24)10(9-20)13(22)19-12-6-4-5-11(17)18-12/h4-6,10H,7-9H2,1-3H3,(H,23,24)(H,18,19,22)
InChIKeyFPPDRPCVJKZJJI-UHFFFAOYSA-N
XLogP2.27
TPSA112.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.82
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(6-chloro-2-pyridinyl)carbamoyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid with MolForge

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Related Compounds

tert-butyl 4-[[(6-chloro-2-pyridinyl)amino]carbamoyl]piperidine-1-carboxylate
CID 84819019
tert-butyl (5R)-4-(6-chloro-2-pyridinyl)-5,6-dimethyl-1,4-diazepane-1-carboxylate
CID 167093707
(2R)-2-[methoxy(methyl)carbamoyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid
CID 155669456
tert-butyl (1R,3S,4S)-3-[(6-chloro-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 129229667
tert-butyl 3-[(6-methyl-2-pyridinyl)carbamoyl]piperidine-1-carboxylate
CID 18107272
tert-butyl 4-(6-chloro-2-pyridinyl)piperidine-1-carboxylate
CID 134611090
(2R)-1-(4-chloropyrimidin-2-yl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 97173884
tert-butyl (3R)-4-(3-chlorophenyl)-3-methylpiperazine-1-carboxylate
CID 150433526
tert-butyl (2S)-5-fluoro-2-[(6-methyl-2-pyridinyl)carbamoyl]azepane-1-carboxylate
CID 135178980
(2R)-1-(2-chloropyridine-3-carbonyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 86331737
tert-butyl 4-fluoro-2-[(6-methyl-2-pyridinyl)carbamoyl]pyrrolidine-1-carboxylate
CID 126615712
tert-butyl 7-chloro-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;tert-butyl N-(6-chloro-2-pyridinyl)carbamate
CID 159922696

Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-2-pyridinyl)carbamoyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid?
The IUPAC name of 2-[(6-chloro-2-pyridinyl)carbamoyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid (CID 129217054) is 2-[(6-chloro-2-pyridinyl)carbamoyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 2-[(6-chloro-2-pyridinyl)carbamoyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid?
The canonical SMILES for 2-[(6-chloro-2-pyridinyl)carbamoyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid is CC(C)(C)OC(=O)N1CCN(C(=O)O)C(C(=O)Nc2cccc(Cl)n2)C1.
What is the InChIKey of 2-[(6-chloro-2-pyridinyl)carbamoyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid?
The InChIKey is FPPDRPCVJKZJJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN4O5/c1-16(2,3)26-15(25)20-7-8-21(14(23)24)10(9-20)13(22)19-12-6-4-5-11(17)18-12/h4-6,10H,7-9H2,1-3H3,(H,23,24)(H,18,19,22).
What are the key properties of 2-[(6-chloro-2-pyridinyl)carbamoyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid?
2-[(6-chloro-2-pyridinyl)carbamoyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid has a molecular weight of 384.82 g/mol, XLogP of 2.27, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloro-2-pyridinyl)carbamoyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 129217054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).