2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-4-nitrobenzoate

C19H25N2O6- — CID 118207619

IUPAC2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-4-nitrobenzoate
SMILESCC(C)(C)OC(=O)NCC1CCC(c2cc([N+](=O)[O-])ccc2C(=O)[O-])CC1
InChIInChI=1S/C19H26N2O6/c1-19(2,3)27-18(24)20-11-12-4-6-13(7-5-12)16-10-14(21(25)26)8-9-15(16)17(22)23/h8-10,12-13H,4-7,11H2,1-3H3,(H,20,24)(H,22,23)/p-1
InChIKeyAWXQIGWXFAPUSH-UHFFFAOYSA-M
MW377.42 g/mol
LogP2.76
Rot. Bonds5

About 2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-4-nitrobenzoate

2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-4-nitrobenzoate (PubChem CID 118207619) has the molecular formula C19H25N2O6- and a molecular weight of 377.42 g/mol. Its IUPAC name is 2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-4-nitrobenzoate.

Molecular Properties

Compound Name2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-4-nitrobenzoate
PubChem CID118207619
Molecular FormulaC19H25N2O6-
Molecular Weight377.42 g/mol
Exact Mass377.17
IUPAC Name2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-4-nitrobenzoate
SMILESCC(C)(C)OC(=O)NCC1CCC(c2cc([N+](=O)[O-])ccc2C(=O)[O-])CC1
InChIInChI=1S/C19H26N2O6/c1-19(2,3)27-18(24)20-11-12-4-6-13(7-5-12)16-10-14(21(25)26)8-9-15(16)17(22)23/h8-10,12-13H,4-7,11H2,1-3H3,(H,20,24)(H,22,23)/p-1
InChIKeyAWXQIGWXFAPUSH-UHFFFAOYSA-M
XLogP2.76
TPSA121.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-4-nitrobenzoate?
The IUPAC name of 2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-4-nitrobenzoate (CID 118207619) is 2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-4-nitrobenzoate.
What is the SMILES notation for 2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-4-nitrobenzoate?
The canonical SMILES for 2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-4-nitrobenzoate is CC(C)(C)OC(=O)NCC1CCC(c2cc([N+](=O)[O-])ccc2C(=O)[O-])CC1.
What is the InChIKey of 2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-4-nitrobenzoate?
The InChIKey is AWXQIGWXFAPUSH-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H26N2O6/c1-19(2,3)27-18(24)20-11-12-4-6-13(7-5-12)16-10-14(21(25)26)8-9-15(16)17(22)23/h8-10,12-13H,4-7,11H2,1-3H3,(H,20,24)(H,22,23)/p-1.
What are the key properties of 2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-4-nitrobenzoate?
2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-4-nitrobenzoate has a molecular weight of 377.42 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-4-nitrobenzoate is sourced from PubChem (CID 118207619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).