methyl 2-[2-(tert-butylcarbamoyl)-5-nitrophenyl]acetate

C28H36N4O10 — CID 139093983

IUPACmethyl 2-[2-(tert-butylcarbamoyl)-5-nitrophenyl]acetate
SMILESCOC(=O)Cc1cc([N+](=O)[O-])ccc1C(=O)NC(C)(C)C.COC(=O)Cc1cc([N+](=O)[O-])ccc1C(=O)NC(C)(C)C
InChIInChI=1S/2C14H18N2O5/c2*1-14(2,3)15-13(18)11-6-5-10(16(19)20)7-9(11)8-12(17)21-4/h2*5-7H,8H2,1-4H3,(H,15,18)
InChIKeyGMEKNIJPAKNJBP-UHFFFAOYSA-N
MW588.61 g/mol
LogP3.68
Rot. Bonds8

About methyl 2-[2-(tert-butylcarbamoyl)-5-nitrophenyl]acetate

methyl 2-[2-(tert-butylcarbamoyl)-5-nitrophenyl]acetate (PubChem CID 139093983) has the molecular formula C28H36N4O10 and a molecular weight of 588.61 g/mol. Its IUPAC name is methyl 2-[2-(tert-butylcarbamoyl)-5-nitrophenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(tert-butylcarbamoyl)-5-nitrophenyl]acetate
PubChem CID139093983
Molecular FormulaC28H36N4O10
Molecular Weight588.61 g/mol
Exact Mass588.24
IUPAC Namemethyl 2-[2-(tert-butylcarbamoyl)-5-nitrophenyl]acetate
SMILESCOC(=O)Cc1cc([N+](=O)[O-])ccc1C(=O)NC(C)(C)C.COC(=O)Cc1cc([N+](=O)[O-])ccc1C(=O)NC(C)(C)C
InChIInChI=1S/2C14H18N2O5/c2*1-14(2,3)15-13(18)11-6-5-10(16(19)20)7-9(11)8-12(17)21-4/h2*5-7H,8H2,1-4H3,(H,15,18)
InChIKeyGMEKNIJPAKNJBP-UHFFFAOYSA-N
XLogP3.68
TPSA197.08 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.61
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

Ethyl {4-[(3-nitrobenzoyl)amino]phenyl}acetate
CID 973393
Ethyl {4-[(4-nitrobenzoyl)amino]phenyl}acetate
CID 973279
Methyl 4-[[2-(2-nitroethyl)benzoyl]amino]benzoate
CID 3800322
Methyl 3-[(4-ethylphenyl)carbamoyl]-5-nitrobenzoate
CID 690590
2-(4-Nitrophenyl)-2-oxoethyl 5-[(2-ethylphenyl)amino]-5-oxopentanoate
CID 2301143
Methyl 2-benzyl-3-ethyl-7-nitro-1-oxoisoquinoline-4-carboxylate
CID 102125041
Methyl 2-benzyl-7-nitro-1-oxo-3-propylisoquinoline-4-carboxylate
CID 102125042
Methyl 2-benzyl-7-nitro-1-oxo-3-pentylisoquinoline-4-carboxylate
CID 102125043
Methyl 2-benzyl-3-but-3-enyl-7-nitro-1-oxoisoquinoline-4-carboxylate
CID 102125044
Methyl 2-benzyl-3-methyl-7-nitro-1-oxoisoquinoline-4-carboxylate
CID 102125047
(t-Butylcarbamoyl)(4-(2,2-bis(trimethylsilyl)vinyl)phenyl) methyl 4-nitrobenzoate
CID 129855752
methyl (2S,3S)-2-methyl-2-[(4-nitrobenzoyl)amino]-3-phenylpent-4-enoate
CID 139125969

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(tert-butylcarbamoyl)-5-nitrophenyl]acetate?
The IUPAC name of methyl 2-[2-(tert-butylcarbamoyl)-5-nitrophenyl]acetate (CID 139093983) is methyl 2-[2-(tert-butylcarbamoyl)-5-nitrophenyl]acetate.
What is the SMILES notation for methyl 2-[2-(tert-butylcarbamoyl)-5-nitrophenyl]acetate?
The canonical SMILES for methyl 2-[2-(tert-butylcarbamoyl)-5-nitrophenyl]acetate is COC(=O)Cc1cc([N+](=O)[O-])ccc1C(=O)NC(C)(C)C.COC(=O)Cc1cc([N+](=O)[O-])ccc1C(=O)NC(C)(C)C.
What is the InChIKey of methyl 2-[2-(tert-butylcarbamoyl)-5-nitrophenyl]acetate?
The InChIKey is GMEKNIJPAKNJBP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H18N2O5/c2*1-14(2,3)15-13(18)11-6-5-10(16(19)20)7-9(11)8-12(17)21-4/h2*5-7H,8H2,1-4H3,(H,15,18).
What are the key properties of methyl 2-[2-(tert-butylcarbamoyl)-5-nitrophenyl]acetate?
methyl 2-[2-(tert-butylcarbamoyl)-5-nitrophenyl]acetate has a molecular weight of 588.61 g/mol, XLogP of 3.68, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(tert-butylcarbamoyl)-5-nitrophenyl]acetate is sourced from PubChem (CID 139093983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).