[(2S)-1-(4-tert-butylphenoxy)-3-(2-nitroimidazol-1-yl)propan-2-yl] N-(2-chloroacetyl)carbamate

C19H23ClN4O6 — CID 102157682

IUPAC[(2S)-1-(4-tert-butylphenoxy)-3-(2-nitroimidazol-1-yl)propan-2-yl] N-(2-chloroacetyl)carbamate
SMILESCC(C)(C)c1ccc(OC[C@H](Cn2ccnc2[N+](=O)[O-])OC(=O)NC(=O)CCl)cc1
InChIInChI=1S/C19H23ClN4O6/c1-19(2,3)13-4-6-14(7-5-13)29-12-15(30-18(26)22-16(25)10-20)11-23-9-8-21-17(23)24(27)28/h4-9,15H,10-12H2,1-3H3,(H,22,25,26)/t15-/m0/s1
InChIKeyLJZWMKUYLIKUPD-HNNXBMFYSA-N
MW438.87 g/mol
LogP3.03
Rot. Bonds8

About [(2S)-1-(4-tert-butylphenoxy)-3-(2-nitroimidazol-1-yl)propan-2-yl] N-(2-chloroacetyl)carbamate

[(2S)-1-(4-tert-butylphenoxy)-3-(2-nitroimidazol-1-yl)propan-2-yl] N-(2-chloroacetyl)carbamate (PubChem CID 102157682) has the molecular formula C19H23ClN4O6 and a molecular weight of 438.87 g/mol. Its IUPAC name is [(2S)-1-(4-tert-butylphenoxy)-3-(2-nitroimidazol-1-yl)propan-2-yl] N-(2-chloroacetyl)carbamate.

Molecular Properties

Compound Name[(2S)-1-(4-tert-butylphenoxy)-3-(2-nitroimidazol-1-yl)propan-2-yl] N-(2-chloroacetyl)carbamate
PubChem CID102157682
Molecular FormulaC19H23ClN4O6
Molecular Weight438.87 g/mol
Exact Mass438.13
IUPAC Name[(2S)-1-(4-tert-butylphenoxy)-3-(2-nitroimidazol-1-yl)propan-2-yl] N-(2-chloroacetyl)carbamate
SMILESCC(C)(C)c1ccc(OC[C@H](Cn2ccnc2[N+](=O)[O-])OC(=O)NC(=O)CCl)cc1
InChIInChI=1S/C19H23ClN4O6/c1-19(2,3)13-4-6-14(7-5-13)29-12-15(30-18(26)22-16(25)10-20)11-23-9-8-21-17(23)24(27)28/h4-9,15H,10-12H2,1-3H3,(H,22,25,26)/t15-/m0/s1
InChIKeyLJZWMKUYLIKUPD-HNNXBMFYSA-N
XLogP3.03
TPSA125.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.87
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

1-(2-nitroimidazol-1-yl)-3-phenoxypropan-2-ol
CID 23275096
[3-acetyloxy-2-[(2-nitroimidazol-1-yl)methoxy]propyl] acetate
CID 15623416
potassium N-hydroxy-2-(2-nitroimidazol-1-yl)acetamide
CID 23675502
N-methyl-2-(2-nitroimidazol-1-yl)acetamide
CID 20667794
(2R)-3-(2-nitroimidazol-1-yl)propane-1,2-diol
CID 76966824
1-ethyl-2-nitroimidazole
CID 19802537
methyl 3-(2-nitroimidazol-1-yl)propanoate
CID 15749951
tert-butyl N-[2-methyl-3-[(2-nitroimidazol-1-yl)methyl]phenyl]carbamate
CID 70251008
2-(2-nitroimidazol-1-yl)-N-(2,2,3,3,3-penta(18F)fluoropropyl)acetamide
CID 112500504
4-[[1-[(4-ethoxy-2-methyl-3-oxobutan-2-yl)amino]-3-(2-nitroimidazol-1-yl)propan-2-yl]oxyamino]-4-methyl-1-(2-nitroimidazol-1-yl)pentan-3-one
CID 18929161
4-(4-tert-butylphenoxy)-N-[3-(2-methylimidazol-1-yl)propyl]butanamide
CID 55957830
1-(1,1,1,2,3,3-hexafluoropropan-2-yloxy)-3-(2-nitroimidazol-1-yl)propan-2-ol
CID 21111679

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-tert-butylphenoxy)-3-(2-nitroimidazol-1-yl)propan-2-yl] N-(2-chloroacetyl)carbamate?
The IUPAC name of [(2S)-1-(4-tert-butylphenoxy)-3-(2-nitroimidazol-1-yl)propan-2-yl] N-(2-chloroacetyl)carbamate (CID 102157682) is [(2S)-1-(4-tert-butylphenoxy)-3-(2-nitroimidazol-1-yl)propan-2-yl] N-(2-chloroacetyl)carbamate.
What is the SMILES notation for [(2S)-1-(4-tert-butylphenoxy)-3-(2-nitroimidazol-1-yl)propan-2-yl] N-(2-chloroacetyl)carbamate?
The canonical SMILES for [(2S)-1-(4-tert-butylphenoxy)-3-(2-nitroimidazol-1-yl)propan-2-yl] N-(2-chloroacetyl)carbamate is CC(C)(C)c1ccc(OC[C@H](Cn2ccnc2[N+](=O)[O-])OC(=O)NC(=O)CCl)cc1.
What is the InChIKey of [(2S)-1-(4-tert-butylphenoxy)-3-(2-nitroimidazol-1-yl)propan-2-yl] N-(2-chloroacetyl)carbamate?
The InChIKey is LJZWMKUYLIKUPD-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H23ClN4O6/c1-19(2,3)13-4-6-14(7-5-13)29-12-15(30-18(26)22-16(25)10-20)11-23-9-8-21-17(23)24(27)28/h4-9,15H,10-12H2,1-3H3,(H,22,25,26)/t15-/m0/s1.
What are the key properties of [(2S)-1-(4-tert-butylphenoxy)-3-(2-nitroimidazol-1-yl)propan-2-yl] N-(2-chloroacetyl)carbamate?
[(2S)-1-(4-tert-butylphenoxy)-3-(2-nitroimidazol-1-yl)propan-2-yl] N-(2-chloroacetyl)carbamate has a molecular weight of 438.87 g/mol, XLogP of 3.03, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-tert-butylphenoxy)-3-(2-nitroimidazol-1-yl)propan-2-yl] N-(2-chloroacetyl)carbamate is sourced from PubChem (CID 102157682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).