[(1R,2R)-2-acetamido-3-azido-1-(4-nitrophenyl)propyl] acetate

C13H15N5O5 — CID 90455458

IUPAC[(1R,2R)-2-acetamido-3-azido-1-(4-nitrophenyl)propyl] acetate
SMILESCC(=O)N[C@H](CN=[N+]=[N-])[C@H](OC(C)=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H15N5O5/c1-8(19)16-12(7-15-17-14)13(23-9(2)20)10-3-5-11(6-4-10)18(21)22/h3-6,12-13H,7H2,1-2H3,(H,16,19)/t12-,13-/m1/s1
InChIKeyMKYYYYUYHKEGNJ-CHWSQXEVSA-N
MW321.29 g/mol
LogP2.01
Rot. Bonds7

About [(1R,2R)-2-acetamido-3-azido-1-(4-nitrophenyl)propyl] acetate

[(1R,2R)-2-acetamido-3-azido-1-(4-nitrophenyl)propyl] acetate (PubChem CID 90455458) has the molecular formula C13H15N5O5 and a molecular weight of 321.29 g/mol. Its IUPAC name is [(1R,2R)-2-acetamido-3-azido-1-(4-nitrophenyl)propyl] acetate.

Molecular Properties

Compound Name[(1R,2R)-2-acetamido-3-azido-1-(4-nitrophenyl)propyl] acetate
PubChem CID90455458
Molecular FormulaC13H15N5O5
Molecular Weight321.29 g/mol
Exact Mass321.11
IUPAC Name[(1R,2R)-2-acetamido-3-azido-1-(4-nitrophenyl)propyl] acetate
SMILESCC(=O)N[C@H](CN=[N+]=[N-])[C@H](OC(C)=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H15N5O5/c1-8(19)16-12(7-15-17-14)13(23-9(2)20)10-3-5-11(6-4-10)18(21)22/h3-6,12-13H,7H2,1-2H3,(H,16,19)/t12-,13-/m1/s1
InChIKeyMKYYYYUYHKEGNJ-CHWSQXEVSA-N
XLogP2.01
TPSA147.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.29
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(1R,2R)-2-acetamido-3-azido-1-(4-nitrophenyl)propyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1R,2R)-3-azido-2-[(2,2-dichloroacetyl)amino]-1-(4-nitrophenyl)propyl] acetate
CID 59667652
[(1S)-2-azido-1-(4-nitrophenyl)ethyl] acetate
CID 71524516
[2-azido-1-(4-nitrophenyl)ethyl] N-tert-butylcarbamate
CID 174538612
N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide
CID 4335
(2S)-2-acetamido-2-(4-nitrophenyl)acetic acid
CID 14037273
1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-nitrobenzene
CID 59154797
N-[1-(4-nitrophenyl)-2-oxoethyl]acetamide
CID 174881625
methyl 2-(3-azido-1,2-dihydroxypropyl)-5-nitrobenzoate
CID 170826983
1-(1,3-diazidopropyl)-4-nitrobenzene
CID 11586833
(2S,3S)-2-acetamido-3-(4-nitrophenyl)butanoic acid
CID 40558447
tert-butyl N-[(1S)-1-(4-nitrophenyl)ethyl]carbamate
CID 54477088
N-[(2-hydroxyphenyl)-(4-nitrophenyl)methyl]acetamide
CID 53412405

Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-2-acetamido-3-azido-1-(4-nitrophenyl)propyl] acetate?
The IUPAC name of [(1R,2R)-2-acetamido-3-azido-1-(4-nitrophenyl)propyl] acetate (CID 90455458) is [(1R,2R)-2-acetamido-3-azido-1-(4-nitrophenyl)propyl] acetate.
What is the SMILES notation for [(1R,2R)-2-acetamido-3-azido-1-(4-nitrophenyl)propyl] acetate?
The canonical SMILES for [(1R,2R)-2-acetamido-3-azido-1-(4-nitrophenyl)propyl] acetate is CC(=O)N[C@H](CN=[N+]=[N-])[C@H](OC(C)=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [(1R,2R)-2-acetamido-3-azido-1-(4-nitrophenyl)propyl] acetate?
The InChIKey is MKYYYYUYHKEGNJ-CHWSQXEVSA-N. The full InChI is InChI=1S/C13H15N5O5/c1-8(19)16-12(7-15-17-14)13(23-9(2)20)10-3-5-11(6-4-10)18(21)22/h3-6,12-13H,7H2,1-2H3,(H,16,19)/t12-,13-/m1/s1.
What are the key properties of [(1R,2R)-2-acetamido-3-azido-1-(4-nitrophenyl)propyl] acetate?
[(1R,2R)-2-acetamido-3-azido-1-(4-nitrophenyl)propyl] acetate has a molecular weight of 321.29 g/mol, XLogP of 2.01, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-2-acetamido-3-azido-1-(4-nitrophenyl)propyl] acetate is sourced from PubChem (CID 90455458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).