2-chloro-N-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]-N-propan-2-ylacetamide

C13H17ClN2O4 — CID 125463838

IUPAC2-chloro-N-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]-N-propan-2-ylacetamide
SMILESCC(C)N(C[C@@H](O)c1ccc([N+](=O)[O-])cc1)C(=O)CCl
InChIInChI=1S/C13H17ClN2O4/c1-9(2)15(13(18)7-14)8-12(17)10-3-5-11(6-4-10)16(19)20/h3-6,9,12,17H,7-8H2,1-2H3/t12-/m1/s1
InChIKeyRVMASZFLZLLHFP-GFCCVEGCSA-N
MW300.74 g/mol
LogP2.10
Rot. Bonds6

About 2-chloro-N-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]-N-propan-2-ylacetamide

2-chloro-N-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]-N-propan-2-ylacetamide (PubChem CID 125463838) has the molecular formula C13H17ClN2O4 and a molecular weight of 300.74 g/mol. Its IUPAC name is 2-chloro-N-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-chloro-N-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]-N-propan-2-ylacetamide
PubChem CID125463838
Molecular FormulaC13H17ClN2O4
Molecular Weight300.74 g/mol
Exact Mass300.09
IUPAC Name2-chloro-N-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]-N-propan-2-ylacetamide
SMILESCC(C)N(C[C@@H](O)c1ccc([N+](=O)[O-])cc1)C(=O)CCl
InChIInChI=1S/C13H17ClN2O4/c1-9(2)15(13(18)7-14)8-12(17)10-3-5-11(6-4-10)16(19)20/h3-6,9,12,17H,7-8H2,1-2H3/t12-/m1/s1
InChIKeyRVMASZFLZLLHFP-GFCCVEGCSA-N
XLogP2.10
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.74
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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

3-[[2-hydroxy-2-(4-nitrophenyl)ethyl]-methylamino]propanoic acid
CID 82215952
2-ethylsulfonyl-1-(4-nitrophenyl)ethanol
CID 102548736
(1R,3S)-1-(4-nitrophenyl)butane-1,3-diol
CID 54753607
3-amino-N-[(4-nitrophenyl)methyl]-N-propan-2-ylpropanamide
CID 119302700
1-(4-nitrophenyl)ethanol;1-(4-nitrophenyl)propan-1-ol
CID 87950417
[2-[acetyl(propan-2-yl)amino]-1-(4-nitrophenyl)ethyl] acetate
CID 551802
[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]-propan-2-ylazanium
CID 6918909
(1R)-1,2-bis(4-nitrophenyl)ethanol
CID 7046140
N-benzyl-2-bromo-N-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]acetamide
CID 67352100
sodium;2-chloroacetate;1,4-dinitrobenzene
CID 88733321
4-amino-3-methoxy-N-[(4-nitrophenyl)methyl]-N-propan-2-ylbutanamide
CID 120590125
N-(2-hydroxypropyl)-N-methyl-2-(4-nitrophenyl)acetamide
CID 62332693

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]-N-propan-2-ylacetamide?
The IUPAC name of 2-chloro-N-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]-N-propan-2-ylacetamide (CID 125463838) is 2-chloro-N-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-chloro-N-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]-N-propan-2-ylacetamide?
The canonical SMILES for 2-chloro-N-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]-N-propan-2-ylacetamide is CC(C)N(C[C@@H](O)c1ccc([N+](=O)[O-])cc1)C(=O)CCl.
What is the InChIKey of 2-chloro-N-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]-N-propan-2-ylacetamide?
The InChIKey is RVMASZFLZLLHFP-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H17ClN2O4/c1-9(2)15(13(18)7-14)8-12(17)10-3-5-11(6-4-10)16(19)20/h3-6,9,12,17H,7-8H2,1-2H3/t12-/m1/s1.
What are the key properties of 2-chloro-N-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]-N-propan-2-ylacetamide?
2-chloro-N-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]-N-propan-2-ylacetamide has a molecular weight of 300.74 g/mol, XLogP of 2.10, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]-N-propan-2-ylacetamide is sourced from PubChem (CID 125463838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).