1-[(2R)-2-hydroxy-3-(4-methyl-2-nitrophenoxy)propyl]piperidin-1-ium-4-carboxamide

C16H24N3O5+ — CID 6926944

IUPAC1-[(2R)-2-hydroxy-3-(4-methyl-2-nitrophenoxy)propyl]piperidin-1-ium-4-carboxamide
SMILESCc1ccc(OC[C@H](O)C[NH+]2CCC(C(N)=O)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H23N3O5/c1-11-2-3-15(14(8-11)19(22)23)24-10-13(20)9-18-6-4-12(5-7-18)16(17)21/h2-3,8,12-13,20H,4-7,9-10H2,1H3,(H2,17,21)/p+1/t13-/m1/s1
InChIKeySKRBYZSAQPFRPY-CYBMUJFWSA-O
MW338.38 g/mol
LogP-0.58
Rot. Bonds7

About 1-[(2R)-2-hydroxy-3-(4-methyl-2-nitrophenoxy)propyl]piperidin-1-ium-4-carboxamide

1-[(2R)-2-hydroxy-3-(4-methyl-2-nitrophenoxy)propyl]piperidin-1-ium-4-carboxamide (PubChem CID 6926944) has the molecular formula C16H24N3O5+ and a molecular weight of 338.38 g/mol. Its IUPAC name is 1-[(2R)-2-hydroxy-3-(4-methyl-2-nitrophenoxy)propyl]piperidin-1-ium-4-carboxamide.

Molecular Properties

Compound Name1-[(2R)-2-hydroxy-3-(4-methyl-2-nitrophenoxy)propyl]piperidin-1-ium-4-carboxamide
PubChem CID6926944
Molecular FormulaC16H24N3O5+
Molecular Weight338.38 g/mol
Exact Mass338.17
IUPAC Name1-[(2R)-2-hydroxy-3-(4-methyl-2-nitrophenoxy)propyl]piperidin-1-ium-4-carboxamide
SMILESCc1ccc(OC[C@H](O)C[NH+]2CCC(C(N)=O)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H23N3O5/c1-11-2-3-15(14(8-11)19(22)23)24-10-13(20)9-18-6-4-12(5-7-18)16(17)21/h2-3,8,12-13,20H,4-7,9-10H2,1H3,(H2,17,21)/p+1/t13-/m1/s1
InChIKeySKRBYZSAQPFRPY-CYBMUJFWSA-O
XLogP-0.58
TPSA120.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.38
LogP ≤ 5-0.58
H-Bond Donors ≤ 53
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

1-[2-hydroxy-3-(4-methyl-2-nitrophenoxy)propyl]piperidine-4-carboxamide
CID 2809886
(2S)-1-[(3S)-3-methylpiperidin-1-ium-1-yl]-3-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)propan-2-ol
CID 9291705
2-(4-methyl-2-nitrophenoxy)acetamide
CID 8538614
1-[(2S)-3-(4-fluorophenoxy)-2-hydroxypropyl]piperidin-1-ium-4-carboxamide
CID 6926827
2-methyl-3-(4-methyl-2-nitrophenoxy)propan-1-ol
CID 115870896
(2S)-1-morpholin-4-ium-4-yl-3-(2-nitrophenoxy)propan-2-ol
CID 7378153
potassium N-[2-hydroxy-3-(4-methyl-2-nitrophenoxy)propyl]-N-methylsulfamate
CID 5334112
1-amino-3-(5-methyl-2-nitrophenoxy)propan-2-ol
CID 24701939
1-[(2-methoxy-5-methylphenyl)methyl]piperidin-1-ium-4-carboxamide
CID 9442824
ethyl 1-[(2S)-3-(2,4-dibromophenoxy)-2-hydroxypropyl]piperidin-1-ium-4-carboxylate
CID 2381859
1-(4-fluoro-2-nitrophenoxy)-3-(4-methylphenoxy)propan-2-ol
CID 109415795
(2S)-1-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-3-(2-nitrophenoxy)propan-2-ol
CID 6980328

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-hydroxy-3-(4-methyl-2-nitrophenoxy)propyl]piperidin-1-ium-4-carboxamide?
The IUPAC name of 1-[(2R)-2-hydroxy-3-(4-methyl-2-nitrophenoxy)propyl]piperidin-1-ium-4-carboxamide (CID 6926944) is 1-[(2R)-2-hydroxy-3-(4-methyl-2-nitrophenoxy)propyl]piperidin-1-ium-4-carboxamide.
What is the SMILES notation for 1-[(2R)-2-hydroxy-3-(4-methyl-2-nitrophenoxy)propyl]piperidin-1-ium-4-carboxamide?
The canonical SMILES for 1-[(2R)-2-hydroxy-3-(4-methyl-2-nitrophenoxy)propyl]piperidin-1-ium-4-carboxamide is Cc1ccc(OC[C@H](O)C[NH+]2CCC(C(N)=O)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[(2R)-2-hydroxy-3-(4-methyl-2-nitrophenoxy)propyl]piperidin-1-ium-4-carboxamide?
The InChIKey is SKRBYZSAQPFRPY-CYBMUJFWSA-O. The full InChI is InChI=1S/C16H23N3O5/c1-11-2-3-15(14(8-11)19(22)23)24-10-13(20)9-18-6-4-12(5-7-18)16(17)21/h2-3,8,12-13,20H,4-7,9-10H2,1H3,(H2,17,21)/p+1/t13-/m1/s1.
What are the key properties of 1-[(2R)-2-hydroxy-3-(4-methyl-2-nitrophenoxy)propyl]piperidin-1-ium-4-carboxamide?
1-[(2R)-2-hydroxy-3-(4-methyl-2-nitrophenoxy)propyl]piperidin-1-ium-4-carboxamide has a molecular weight of 338.38 g/mol, XLogP of -0.58, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-hydroxy-3-(4-methyl-2-nitrophenoxy)propyl]piperidin-1-ium-4-carboxamide is sourced from PubChem (CID 6926944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).