(4-nitrophenyl) (2R)-2-(3-methoxypropyl)piperidine-1-carboxylate

C16H22N2O5 — CID 99868555

IUPAC(4-nitrophenyl) (2R)-2-(3-methoxypropyl)piperidine-1-carboxylate
SMILESCOCCC[C@H]1CCCCN1C(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H22N2O5/c1-22-12-4-6-13-5-2-3-11-17(13)16(19)23-15-9-7-14(8-10-15)18(20)21/h7-10,13H,2-6,11-12H2,1H3/t13-/m1/s1
InChIKeyXVBRVSAGMWRVCK-CYBMUJFWSA-N
MW322.36 g/mol
LogP3.37
Rot. Bonds6

About (4-nitrophenyl) (2R)-2-(3-methoxypropyl)piperidine-1-carboxylate

(4-nitrophenyl) (2R)-2-(3-methoxypropyl)piperidine-1-carboxylate (PubChem CID 99868555) has the molecular formula C16H22N2O5 and a molecular weight of 322.36 g/mol. Its IUPAC name is (4-nitrophenyl) (2R)-2-(3-methoxypropyl)piperidine-1-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl) (2R)-2-(3-methoxypropyl)piperidine-1-carboxylate
PubChem CID99868555
Molecular FormulaC16H22N2O5
Molecular Weight322.36 g/mol
Exact Mass322.15
IUPAC Name(4-nitrophenyl) (2R)-2-(3-methoxypropyl)piperidine-1-carboxylate
SMILESCOCCC[C@H]1CCCCN1C(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H22N2O5/c1-22-12-4-6-13-5-2-3-11-17(13)16(19)23-15-9-7-14(8-10-15)18(20)21/h7-10,13H,2-6,11-12H2,1H3/t13-/m1/s1
InChIKeyXVBRVSAGMWRVCK-CYBMUJFWSA-N
XLogP3.37
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2R)-2-[(4-nitrophenoxy)carbonyloxymethyl]piperidine-1-carboxylate
CID 146225322
(2S)-1-(4-nitrophenoxy)carbonylpyrrolidine-2-carboxylic acid
CID 67520815
[4-(4-methoxyphenoxy)phenyl]-[2-(3-methoxypropyl)piperidin-1-yl]methanone
CID 131946602
(1-methylpiperidin-2-yl)methyl (4-nitrophenyl) carbonate;hydrochloride
CID 118057504
1-[2-(3-methoxypropyl)piperidin-1-yl]-2-methyl-2-(4-methylphenoxy)propan-1-one
CID 70739489
1-[2-(3-methoxypropyl)piperidin-1-yl]-2-pyridin-4-ylethanone
CID 131906931
(4-nitrophenyl) (2S)-2-(4-fluorophenyl)pyrrolidine-1-carboxylate
CID 176905756
tert-butyl (2R)-2-[2-[(5-nitro-2-pyridinyl)oxy]ethyl]piperidine-1-carboxylate
CID 97173308
2-methoxyethyl 2-[2-(4-hydroxyphenyl)ethyl]piperidine-1-carboxylate
CID 56913114
4-O-ethyl 1-O-(4-nitrophenyl) piperidine-1,4-dicarboxylate
CID 70076614
(4-nitrophenyl) (2S)-2-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate
CID 166545198
(4-nitrophenyl) 4-[ethyl(methyl)amino]piperidine-1-carboxylate
CID 59047422

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) (2R)-2-(3-methoxypropyl)piperidine-1-carboxylate?
The IUPAC name of (4-nitrophenyl) (2R)-2-(3-methoxypropyl)piperidine-1-carboxylate (CID 99868555) is (4-nitrophenyl) (2R)-2-(3-methoxypropyl)piperidine-1-carboxylate.
What is the SMILES notation for (4-nitrophenyl) (2R)-2-(3-methoxypropyl)piperidine-1-carboxylate?
The canonical SMILES for (4-nitrophenyl) (2R)-2-(3-methoxypropyl)piperidine-1-carboxylate is COCCC[C@H]1CCCCN1C(=O)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl) (2R)-2-(3-methoxypropyl)piperidine-1-carboxylate?
The InChIKey is XVBRVSAGMWRVCK-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H22N2O5/c1-22-12-4-6-13-5-2-3-11-17(13)16(19)23-15-9-7-14(8-10-15)18(20)21/h7-10,13H,2-6,11-12H2,1H3/t13-/m1/s1.
What are the key properties of (4-nitrophenyl) (2R)-2-(3-methoxypropyl)piperidine-1-carboxylate?
(4-nitrophenyl) (2R)-2-(3-methoxypropyl)piperidine-1-carboxylate has a molecular weight of 322.36 g/mol, XLogP of 3.37, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) (2R)-2-(3-methoxypropyl)piperidine-1-carboxylate is sourced from PubChem (CID 99868555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).