N-[[(2R,4S)-2-methyloxan-4-yl]methyl]-2-(4-nitrophenoxy)acetamide

C15H20N2O5 — CID 125136393

IUPACN-[[(2R,4S)-2-methyloxan-4-yl]methyl]-2-(4-nitrophenoxy)acetamide
SMILESC[C@@H]1C[C@@H](CNC(=O)COc2ccc([N+](=O)[O-])cc2)CCO1
InChIInChI=1S/C15H20N2O5/c1-11-8-12(6-7-21-11)9-16-15(18)10-22-14-4-2-13(3-5-14)17(19)20/h2-5,11-12H,6-10H2,1H3,(H,16,18)/t11-,12+/m1/s1
InChIKeyYRUCMHNMICMPDL-NEPJUHHUSA-N
MW308.33 g/mol
LogP1.90
Rot. Bonds6

About N-[[(2R,4S)-2-methyloxan-4-yl]methyl]-2-(4-nitrophenoxy)acetamide

N-[[(2R,4S)-2-methyloxan-4-yl]methyl]-2-(4-nitrophenoxy)acetamide (PubChem CID 125136393) has the molecular formula C15H20N2O5 and a molecular weight of 308.33 g/mol. Its IUPAC name is N-[[(2R,4S)-2-methyloxan-4-yl]methyl]-2-(4-nitrophenoxy)acetamide.

Molecular Properties

Compound NameN-[[(2R,4S)-2-methyloxan-4-yl]methyl]-2-(4-nitrophenoxy)acetamide
PubChem CID125136393
Molecular FormulaC15H20N2O5
Molecular Weight308.33 g/mol
Exact Mass308.14
IUPAC NameN-[[(2R,4S)-2-methyloxan-4-yl]methyl]-2-(4-nitrophenoxy)acetamide
SMILESC[C@@H]1C[C@@H](CNC(=O)COc2ccc([N+](=O)[O-])cc2)CCO1
InChIInChI=1S/C15H20N2O5/c1-11-8-12(6-7-21-11)9-16-15(18)10-22-14-4-2-13(3-5-14)17(19)20/h2-5,11-12H,6-10H2,1H3,(H,16,18)/t11-,12+/m1/s1
InChIKeyYRUCMHNMICMPDL-NEPJUHHUSA-N
XLogP1.90
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 51.90
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

N-[[(2R,4S)-2-methyloxan-4-yl]methyl]-1-(4-nitrophenyl)methanesulfonamide
CID 125136236
3-[(2-methyloxan-4-yl)methylcarbamoyl]-5-nitrobenzoic acid
CID 120552520
N-(2-acetamidoethyl)-2-(4-nitrophenoxy)acetamide
CID 41161661
N-(4-hydroxycyclohexyl)-2-(4-nitrophenoxy)acetamide
CID 43389141
N-(1-adamantylmethyl)-2-(4-nitrophenoxy)acetamide
CID 7502123
2-[3-[(2-methyloxan-4-yl)methylcarbamoyl]phenoxy]acetic acid
CID 120552523
N-(3-ethoxypropyl)-2-(4-nitrophenoxy)acetamide
CID 27680554
N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(4-nitrophenoxy)acetamide
CID 11907144
N-(3-hydroxypropyl)-2-(4-nitrophenoxy)acetamide
CID 43391408
2-methyl-3-[[2-(4-nitrophenoxy)acetyl]amino]propanoic acid
CID 62675493
N-(cyclopropylmethyl)-2-[4-(4-methylphenyl)phenoxy]acetamide
CID 112810655
2-(3-chloro-4-nitrophenoxy)-N-(cyclopropylmethyl)acetamide
CID 47443106

Frequently Asked Questions

What is the IUPAC name of N-[[(2R,4S)-2-methyloxan-4-yl]methyl]-2-(4-nitrophenoxy)acetamide?
The IUPAC name of N-[[(2R,4S)-2-methyloxan-4-yl]methyl]-2-(4-nitrophenoxy)acetamide (CID 125136393) is N-[[(2R,4S)-2-methyloxan-4-yl]methyl]-2-(4-nitrophenoxy)acetamide.
What is the SMILES notation for N-[[(2R,4S)-2-methyloxan-4-yl]methyl]-2-(4-nitrophenoxy)acetamide?
The canonical SMILES for N-[[(2R,4S)-2-methyloxan-4-yl]methyl]-2-(4-nitrophenoxy)acetamide is C[C@@H]1C[C@@H](CNC(=O)COc2ccc([N+](=O)[O-])cc2)CCO1.
What is the InChIKey of N-[[(2R,4S)-2-methyloxan-4-yl]methyl]-2-(4-nitrophenoxy)acetamide?
The InChIKey is YRUCMHNMICMPDL-NEPJUHHUSA-N. The full InChI is InChI=1S/C15H20N2O5/c1-11-8-12(6-7-21-11)9-16-15(18)10-22-14-4-2-13(3-5-14)17(19)20/h2-5,11-12H,6-10H2,1H3,(H,16,18)/t11-,12+/m1/s1.
What are the key properties of N-[[(2R,4S)-2-methyloxan-4-yl]methyl]-2-(4-nitrophenoxy)acetamide?
N-[[(2R,4S)-2-methyloxan-4-yl]methyl]-2-(4-nitrophenoxy)acetamide has a molecular weight of 308.33 g/mol, XLogP of 1.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,4S)-2-methyloxan-4-yl]methyl]-2-(4-nitrophenoxy)acetamide is sourced from PubChem (CID 125136393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).