3-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-nitrobenzoic acid

C16H20N2O6 — CID 70087450

IUPAC3-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-nitrobenzoic acid
SMILESCC(C)(C)OC(=O)N(Cc1cc(C(=O)O)ccc1[N+](=O)[O-])C1CC1
InChIInChI=1S/C16H20N2O6/c1-16(2,3)24-15(21)17(12-5-6-12)9-11-8-10(14(19)20)4-7-13(11)18(22)23/h4,7-8,12H,5-6,9H2,1-3H3,(H,19,20)
InChIKeyCOBMVJLHHTYDSH-UHFFFAOYSA-N
MW336.34 g/mol
LogP3.19
Rot. Bonds5

About 3-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-nitrobenzoic acid

3-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-nitrobenzoic acid (PubChem CID 70087450) has the molecular formula C16H20N2O6 and a molecular weight of 336.34 g/mol. Its IUPAC name is 3-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-nitrobenzoic acid.

Molecular Properties

Compound Name3-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-nitrobenzoic acid
PubChem CID70087450
Molecular FormulaC16H20N2O6
Molecular Weight336.34 g/mol
Exact Mass336.13
IUPAC Name3-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-nitrobenzoic acid
SMILESCC(C)(C)OC(=O)N(Cc1cc(C(=O)O)ccc1[N+](=O)[O-])C1CC1
InChIInChI=1S/C16H20N2O6/c1-16(2,3)24-15(21)17(12-5-6-12)9-11-8-10(14(19)20)4-7-13(11)18(22)23/h4,7-8,12H,5-6,9H2,1-3H3,(H,19,20)
InChIKeyCOBMVJLHHTYDSH-UHFFFAOYSA-N
XLogP3.19
TPSA109.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 3-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-nitrobenzoic acid?
The IUPAC name of 3-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-nitrobenzoic acid (CID 70087450) is 3-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-nitrobenzoic acid.
What is the SMILES notation for 3-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-nitrobenzoic acid?
The canonical SMILES for 3-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-nitrobenzoic acid is CC(C)(C)OC(=O)N(Cc1cc(C(=O)O)ccc1[N+](=O)[O-])C1CC1.
What is the InChIKey of 3-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-nitrobenzoic acid?
The InChIKey is COBMVJLHHTYDSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O6/c1-16(2,3)24-15(21)17(12-5-6-12)9-11-8-10(14(19)20)4-7-13(11)18(22)23/h4,7-8,12H,5-6,9H2,1-3H3,(H,19,20).
What are the key properties of 3-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-nitrobenzoic acid?
3-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-nitrobenzoic acid has a molecular weight of 336.34 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-nitrobenzoic acid is sourced from PubChem (CID 70087450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).