[(2S,4S)-2-methylpiperidin-4-yl]-[4-(4-nitrophenoxy)piperidin-1-yl]methanone

C18H25N3O4 — CID 120635904

IUPAC[(2S,4S)-2-methylpiperidin-4-yl]-[4-(4-nitrophenoxy)piperidin-1-yl]methanone
SMILESC[C@H]1C[C@@H](C(=O)N2CCC(Oc3ccc([N+](=O)[O-])cc3)CC2)CCN1
InChIInChI=1S/C18H25N3O4/c1-13-12-14(6-9-19-13)18(22)20-10-7-17(8-11-20)25-16-4-2-15(3-5-16)21(23)24/h2-5,13-14,17,19H,6-12H2,1H3/t13-,14-/m0/s1
InChIKeyODANVFQYABPNJE-KBPBESRZSA-N
MW347.42 g/mol
LogP2.35
Rot. Bonds4

About [(2S,4S)-2-methylpiperidin-4-yl]-[4-(4-nitrophenoxy)piperidin-1-yl]methanone

[(2S,4S)-2-methylpiperidin-4-yl]-[4-(4-nitrophenoxy)piperidin-1-yl]methanone (PubChem CID 120635904) has the molecular formula C18H25N3O4 and a molecular weight of 347.42 g/mol. Its IUPAC name is [(2S,4S)-2-methylpiperidin-4-yl]-[4-(4-nitrophenoxy)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[(2S,4S)-2-methylpiperidin-4-yl]-[4-(4-nitrophenoxy)piperidin-1-yl]methanone
PubChem CID120635904
Molecular FormulaC18H25N3O4
Molecular Weight347.42 g/mol
Exact Mass347.18
IUPAC Name[(2S,4S)-2-methylpiperidin-4-yl]-[4-(4-nitrophenoxy)piperidin-1-yl]methanone
SMILESC[C@H]1C[C@@H](C(=O)N2CCC(Oc3ccc([N+](=O)[O-])cc3)CC2)CCN1
InChIInChI=1S/C18H25N3O4/c1-13-12-14(6-9-19-13)18(22)20-10-7-17(8-11-20)25-16-4-2-15(3-5-16)21(23)24/h2-5,13-14,17,19H,6-12H2,1H3/t13-,14-/m0/s1
InChIKeyODANVFQYABPNJE-KBPBESRZSA-N
XLogP2.35
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 52.35
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

[4-(4-methylphenoxy)piperidin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone
CID 120622997
(2S)-2-amino-1-[4-(4-nitrophenoxy)piperidin-1-yl]propan-1-one
CID 119334478
(3-amino-2-bicyclo[2.2.1]heptanyl)-[4-(4-nitrophenoxy)piperidin-1-yl]methanone;hydrochloride
CID 119802674
tert-butyl 4-(4-nitrophenoxy)piperidine-1-carboxylate;4-(4-nitrophenoxy)piperidine
CID 161229306
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(4-nitrophenoxy)piperidin-1-yl]methanone;hydrochloride
CID 119334475
[(1R,2S)-2-methylcyclopropyl]-[3-(4-nitrophenoxy)azetidin-1-yl]methanone
CID 99826015
[4-(4-methoxybenzoyl)piperazin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone
CID 120620656
azepan-1-yl-(2-methylpiperidin-4-yl)methanone
CID 106738508
2-amino-3-methyl-1-[4-(4-nitrophenoxy)piperidin-1-yl]pentan-1-one
CID 119802701
1,5-bis(4-nitrophenoxy)cyclooctane
CID 9437151
cyclopropyl-[4-(4-methoxyphenoxy)piperidin-1-yl]methanone
CID 110396800
4-(4-nitrophenoxy)piperidine;hydrochloride
CID 22591401

Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-2-methylpiperidin-4-yl]-[4-(4-nitrophenoxy)piperidin-1-yl]methanone?
The IUPAC name of [(2S,4S)-2-methylpiperidin-4-yl]-[4-(4-nitrophenoxy)piperidin-1-yl]methanone (CID 120635904) is [(2S,4S)-2-methylpiperidin-4-yl]-[4-(4-nitrophenoxy)piperidin-1-yl]methanone.
What is the SMILES notation for [(2S,4S)-2-methylpiperidin-4-yl]-[4-(4-nitrophenoxy)piperidin-1-yl]methanone?
The canonical SMILES for [(2S,4S)-2-methylpiperidin-4-yl]-[4-(4-nitrophenoxy)piperidin-1-yl]methanone is C[C@H]1C[C@@H](C(=O)N2CCC(Oc3ccc([N+](=O)[O-])cc3)CC2)CCN1.
What is the InChIKey of [(2S,4S)-2-methylpiperidin-4-yl]-[4-(4-nitrophenoxy)piperidin-1-yl]methanone?
The InChIKey is ODANVFQYABPNJE-KBPBESRZSA-N. The full InChI is InChI=1S/C18H25N3O4/c1-13-12-14(6-9-19-13)18(22)20-10-7-17(8-11-20)25-16-4-2-15(3-5-16)21(23)24/h2-5,13-14,17,19H,6-12H2,1H3/t13-,14-/m0/s1.
What are the key properties of [(2S,4S)-2-methylpiperidin-4-yl]-[4-(4-nitrophenoxy)piperidin-1-yl]methanone?
[(2S,4S)-2-methylpiperidin-4-yl]-[4-(4-nitrophenoxy)piperidin-1-yl]methanone has a molecular weight of 347.42 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-2-methylpiperidin-4-yl]-[4-(4-nitrophenoxy)piperidin-1-yl]methanone is sourced from PubChem (CID 120635904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).