2-[carboxylatomethyl-[(4-nitrophenyl)methoxycarbonyl]amino]acetate

C12H10N2O8-2 — CID 7242960

IUPAC2-[carboxylatomethyl-[(4-nitrophenyl)methoxycarbonyl]amino]acetate
SMILESO=C([O-])CN(CC(=O)[O-])C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H12N2O8/c15-10(16)5-13(6-11(17)18)12(19)22-7-8-1-3-9(4-2-8)14(20)21/h1-4H,5-7H2,(H,15,16)(H,17,18)/p-2
InChIKeyCHOQRZNVBAGERF-UHFFFAOYSA-L
MW310.22 g/mol
LogP-1.97
Rot. Bonds7

About 2-[carboxylatomethyl-[(4-nitrophenyl)methoxycarbonyl]amino]acetate

2-[carboxylatomethyl-[(4-nitrophenyl)methoxycarbonyl]amino]acetate (PubChem CID 7242960) has the molecular formula C12H10N2O8-2 and a molecular weight of 310.22 g/mol. Its IUPAC name is 2-[carboxylatomethyl-[(4-nitrophenyl)methoxycarbonyl]amino]acetate.

Molecular Properties

Compound Name2-[carboxylatomethyl-[(4-nitrophenyl)methoxycarbonyl]amino]acetate
PubChem CID7242960
Molecular FormulaC12H10N2O8-2
Molecular Weight310.22 g/mol
Exact Mass310.04
IUPAC Name2-[carboxylatomethyl-[(4-nitrophenyl)methoxycarbonyl]amino]acetate
SMILESO=C([O-])CN(CC(=O)[O-])C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H12N2O8/c15-10(16)5-13(6-11(17)18)12(19)22-7-8-1-3-9(4-2-8)14(20)21/h1-4H,5-7H2,(H,15,16)(H,17,18)/p-2
InChIKeyCHOQRZNVBAGERF-UHFFFAOYSA-L
XLogP-1.97
TPSA152.94 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.22
LogP ≤ 5-1.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

(4-nitrophenyl)methyl N-amino-N-(2-iodoacetyl)carbamate
CID 22631864
bis[(4-nitrophenyl)methyl] benzene-1,2-dicarboxylate
CID 88636598
(4-nitrophenyl)methyl N-carbamimidoyl-N-[(4-nitrophenyl)methoxycarbonyl]carbamate
CID 138104081
bis[(4-nitrophenyl)methyl] (2R,3R)-2,3-dihydroxybutanedioate
CID 10432242
(4-nitrophenyl)methyl N-(2-chloro-2-oxoethyl)-N-phenylcarbamate
CID 20525023
4-[(4-nitrobenzoyl)oxymethyl]benzoic acid
CID 126210852
(4-nitrophenyl)methoxycarbonyl ethaneperoxoate
CID 162688007
benzyl N-methyl-N-(4-nitrophenyl)carbamate
CID 102148526
carbonotrithioic acid;(4-nitrophenyl)methyl hydrogen carbonate
CID 174801367
(4-nitrophenyl)methyl 3-chloro-3-oxopropanoate
CID 71324193
(4-aminophenyl)methyl acetate;(4-nitrophenyl)methyl acetate
CID 159369560
(4-nitrophenyl)methyl (2R)-2-aminopropanoate;hydrobromide
CID 56845406

Frequently Asked Questions

What is the IUPAC name of 2-[carboxylatomethyl-[(4-nitrophenyl)methoxycarbonyl]amino]acetate?
The IUPAC name of 2-[carboxylatomethyl-[(4-nitrophenyl)methoxycarbonyl]amino]acetate (CID 7242960) is 2-[carboxylatomethyl-[(4-nitrophenyl)methoxycarbonyl]amino]acetate.
What is the SMILES notation for 2-[carboxylatomethyl-[(4-nitrophenyl)methoxycarbonyl]amino]acetate?
The canonical SMILES for 2-[carboxylatomethyl-[(4-nitrophenyl)methoxycarbonyl]amino]acetate is O=C([O-])CN(CC(=O)[O-])C(=O)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[carboxylatomethyl-[(4-nitrophenyl)methoxycarbonyl]amino]acetate?
The InChIKey is CHOQRZNVBAGERF-UHFFFAOYSA-L. The full InChI is InChI=1S/C12H12N2O8/c15-10(16)5-13(6-11(17)18)12(19)22-7-8-1-3-9(4-2-8)14(20)21/h1-4H,5-7H2,(H,15,16)(H,17,18)/p-2.
What are the key properties of 2-[carboxylatomethyl-[(4-nitrophenyl)methoxycarbonyl]amino]acetate?
2-[carboxylatomethyl-[(4-nitrophenyl)methoxycarbonyl]amino]acetate has a molecular weight of 310.22 g/mol, XLogP of -1.97, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxylatomethyl-[(4-nitrophenyl)methoxycarbonyl]amino]acetate is sourced from PubChem (CID 7242960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).