N-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide

C18H17N3O6 — CID 31617606

IUPACN-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
SMILESO=C(CCn1c(=O)oc2ccccc21)NC[C@H](O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H17N3O6/c22-15(12-5-7-13(8-6-12)21(25)26)11-19-17(23)9-10-20-14-3-1-2-4-16(14)27-18(20)24/h1-8,15,22H,9-11H2,(H,19,23)/t15-/m0/s1
InChIKeyRRQJNKSCXWCAID-HNNXBMFYSA-N
MW371.35 g/mol
LogP1.74
Rot. Bonds7

About N-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide

N-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide (PubChem CID 31617606) has the molecular formula C18H17N3O6 and a molecular weight of 371.35 g/mol. Its IUPAC name is N-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide.

Molecular Properties

Compound NameN-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
PubChem CID31617606
Molecular FormulaC18H17N3O6
Molecular Weight371.35 g/mol
Exact Mass371.11
IUPAC NameN-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
SMILESO=C(CCn1c(=O)oc2ccccc21)NC[C@H](O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H17N3O6/c22-15(12-5-7-13(8-6-12)21(25)26)11-19-17(23)9-10-20-14-3-1-2-4-16(14)27-18(20)24/h1-8,15,22H,9-11H2,(H,19,23)/t15-/m0/s1
InChIKeyRRQJNKSCXWCAID-HNNXBMFYSA-N
XLogP1.74
TPSA127.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.35
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[2-(methylamino)propyl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 120828743
N-(2-amino-2-phenylethyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 119528086
N-[2-hydroxy-2-(4-nitrophenyl)ethyl]-3-(5-phenylfuran-2-yl)propanamide
CID 18127068
N-(2-aminoethyl)-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 82344583
N-[3-[[2-hydroxy-2-(4-nitrophenyl)ethyl]amino]-3-oxopropyl]benzamide
CID 42908904
3-(2-oxo-1,3-benzoxazol-3-yl)-N-(3-phenylpropyl)propanamide
CID 27844689
N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 51195731
N-[(2R)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 39956388
N-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 9268625
N-[2-hydroxy-2-(4-nitrophenyl)ethyl]-4-oxo-4-thiophen-2-ylbutanamide
CID 43001530
N-[(2S)-2-(4-methylpiperidin-1-yl)propyl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 94811013
N-tert-butyl-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 51197823

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide?
The IUPAC name of N-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide (CID 31617606) is N-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide.
What is the SMILES notation for N-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide?
The canonical SMILES for N-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide is O=C(CCn1c(=O)oc2ccccc21)NC[C@H](O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide?
The InChIKey is RRQJNKSCXWCAID-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H17N3O6/c22-15(12-5-7-13(8-6-12)21(25)26)11-19-17(23)9-10-20-14-3-1-2-4-16(14)27-18(20)24/h1-8,15,22H,9-11H2,(H,19,23)/t15-/m0/s1.
What are the key properties of N-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide?
N-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide has a molecular weight of 371.35 g/mol, XLogP of 1.74, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide is sourced from PubChem (CID 31617606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).