[(3R)-3-aminopiperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone

C13H17N3O4 — CID 102978473

IUPAC[(3R)-3-aminopiperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone
SMILESCOc1cc(C(=O)N2CCC[C@@H](N)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H17N3O4/c1-20-12-7-9(4-5-11(12)16(18)19)13(17)15-6-2-3-10(14)8-15/h4-5,7,10H,2-3,6,8,14H2,1H3/t10-/m1/s1
InChIKeyLIMIENOSUAXPBD-SNVBAGLBSA-N
MW279.30 g/mol
LogP1.17
Rot. Bonds3

About [(3R)-3-aminopiperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone

[(3R)-3-aminopiperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone (PubChem CID 102978473) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is [(3R)-3-aminopiperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone.

Molecular Properties

Compound Name[(3R)-3-aminopiperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone
PubChem CID102978473
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name[(3R)-3-aminopiperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone
SMILESCOc1cc(C(=O)N2CCC[C@@H](N)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H17N3O4/c1-20-12-7-9(4-5-11(12)16(18)19)13(17)15-6-2-3-10(14)8-15/h4-5,7,10H,2-3,6,8,14H2,1H3/t10-/m1/s1
InChIKeyLIMIENOSUAXPBD-SNVBAGLBSA-N
XLogP1.17
TPSA98.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 51.17
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

[3-(aminomethyl)piperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone
CID 115736876
(4-aminopiperidin-1-yl)-(3-methoxy-4-nitrophenyl)methanone;hydrochloride
CID 119374691
[3-(1-aminoethyl)piperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone;hydrochloride
CID 119594599
[(3S)-3-hydroxypyrrolidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone
CID 103745555
(3-aminopyrrolidin-1-yl)-(4-methoxy-3-nitrophenyl)methanone;hydrochloride
CID 119482996
(3-chloro-4-methylpiperidin-1-yl)-(3-methoxy-4-nitrophenyl)methanone
CID 102961811
[3-(bromomethyl)piperidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone
CID 80658630
(3-aminopiperidin-1-yl)-(4-ethoxy-3-methoxyphenyl)methanone;hydrochloride
CID 119378962
[4-(chloromethyl)piperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone
CID 104784729
[4-(1-aminoethyl)piperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone
CID 119518681
[3-(aminomethyl)pyrrolidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone
CID 62062492
(3-aminopiperidin-1-yl)-(4-butoxy-3-methoxyphenyl)methanone;hydrochloride
CID 119379632

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-aminopiperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone?
The IUPAC name of [(3R)-3-aminopiperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone (CID 102978473) is [(3R)-3-aminopiperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone.
What is the SMILES notation for [(3R)-3-aminopiperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone?
The canonical SMILES for [(3R)-3-aminopiperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone is COc1cc(C(=O)N2CCC[C@@H](N)C2)ccc1[N+](=O)[O-].
What is the InChIKey of [(3R)-3-aminopiperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone?
The InChIKey is LIMIENOSUAXPBD-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-20-12-7-9(4-5-11(12)16(18)19)13(17)15-6-2-3-10(14)8-15/h4-5,7,10H,2-3,6,8,14H2,1H3/t10-/m1/s1.
What are the key properties of [(3R)-3-aminopiperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone?
[(3R)-3-aminopiperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone has a molecular weight of 279.30 g/mol, XLogP of 1.17, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-aminopiperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone is sourced from PubChem (CID 102978473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).