2-piperidin-4-ylpropan-2-yl 2-chloro-5-nitrobenzoate

C15H19ClN2O4 — CID 155605377

IUPAC2-piperidin-4-ylpropan-2-yl 2-chloro-5-nitrobenzoate
SMILESCC(C)(OC(=O)c1cc([N+](=O)[O-])ccc1Cl)C1CCNCC1
InChIInChI=1S/C15H19ClN2O4/c1-15(2,10-5-7-17-8-6-10)22-14(19)12-9-11(18(20)21)3-4-13(12)16/h3-4,9-10,17H,5-8H2,1-2H3
InChIKeyCTIYVEQGZOLTTR-UHFFFAOYSA-N
MW326.78 g/mol
LogP3.18
Rot. Bonds4

About 2-piperidin-4-ylpropan-2-yl 2-chloro-5-nitrobenzoate

2-piperidin-4-ylpropan-2-yl 2-chloro-5-nitrobenzoate (PubChem CID 155605377) has the molecular formula C15H19ClN2O4 and a molecular weight of 326.78 g/mol. Its IUPAC name is 2-piperidin-4-ylpropan-2-yl 2-chloro-5-nitrobenzoate.

Molecular Properties

Compound Name2-piperidin-4-ylpropan-2-yl 2-chloro-5-nitrobenzoate
PubChem CID155605377
Molecular FormulaC15H19ClN2O4
Molecular Weight326.78 g/mol
Exact Mass326.10
IUPAC Name2-piperidin-4-ylpropan-2-yl 2-chloro-5-nitrobenzoate
SMILESCC(C)(OC(=O)c1cc([N+](=O)[O-])ccc1Cl)C1CCNCC1
InChIInChI=1S/C15H19ClN2O4/c1-15(2,10-5-7-17-8-6-10)22-14(19)12-9-11(18(20)21)3-4-13(12)16/h3-4,9-10,17H,5-8H2,1-2H3
InChIKeyCTIYVEQGZOLTTR-UHFFFAOYSA-N
XLogP3.18
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.78
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-piperidin-4-ylpropan-2-yl 3-chloro-2-methylbenzoate
CID 155075997
2-chloro-N-methyl-5-nitro-N-piperidin-4-ylbenzamide
CID 43602219
2-piperidin-4-ylpropan-2-yl 4-methyl-3-nitrobenzoate
CID 155605324
2-piperidin-1-ium-4-ylpropan-2-yl 2-hydroxy-4-nitrobenzoate
CID 167314932
(4-methylcyclohexyl) 2-chloro-5-nitrobenzoate
CID 60630710
2-piperidin-4-ylpropan-2-yl 2-bromo-5-iodobenzoate
CID 154609291
(3-methylcyclohexyl) 2-chloro-5-nitrobenzoate
CID 60628776
tetrakis(2-piperidin-4-ylpropan-2-yl) cyclobutane-1,2,3,4-tetracarboxylate
CID 155075585
2-piperidin-4-ylpropan-2-yl 4-bromobenzoate
CID 155605413
(4-acetylphenyl) 2-chloro-5-nitrobenzoate
CID 775373
N-(azetidin-3-yl)-2-chloro-N-methyl-5-nitrobenzamide
CID 66185472
N-(1-amino-2-cyclopropylpropan-2-yl)-2-chloro-5-nitrobenzamide
CID 115307722

Frequently Asked Questions

What is the IUPAC name of 2-piperidin-4-ylpropan-2-yl 2-chloro-5-nitrobenzoate?
The IUPAC name of 2-piperidin-4-ylpropan-2-yl 2-chloro-5-nitrobenzoate (CID 155605377) is 2-piperidin-4-ylpropan-2-yl 2-chloro-5-nitrobenzoate.
What is the SMILES notation for 2-piperidin-4-ylpropan-2-yl 2-chloro-5-nitrobenzoate?
The canonical SMILES for 2-piperidin-4-ylpropan-2-yl 2-chloro-5-nitrobenzoate is CC(C)(OC(=O)c1cc([N+](=O)[O-])ccc1Cl)C1CCNCC1.
What is the InChIKey of 2-piperidin-4-ylpropan-2-yl 2-chloro-5-nitrobenzoate?
The InChIKey is CTIYVEQGZOLTTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O4/c1-15(2,10-5-7-17-8-6-10)22-14(19)12-9-11(18(20)21)3-4-13(12)16/h3-4,9-10,17H,5-8H2,1-2H3.
What are the key properties of 2-piperidin-4-ylpropan-2-yl 2-chloro-5-nitrobenzoate?
2-piperidin-4-ylpropan-2-yl 2-chloro-5-nitrobenzoate has a molecular weight of 326.78 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperidin-4-ylpropan-2-yl 2-chloro-5-nitrobenzoate is sourced from PubChem (CID 155605377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).