2-[1-[[[2-(nitrooxymethyl)benzoyl]oxymethoxycarbonylamino]methyl]cyclohexyl]acetic acid

C19H24N2O9 — CID 10070975

IUPAC2-[1-[[[2-(nitrooxymethyl)benzoyl]oxymethoxycarbonylamino]methyl]cyclohexyl]acetic acid
SMILESO=C(O)CC1(CNC(=O)OCOC(=O)c2ccccc2CO[N+](=O)[O-])CCCCC1
InChIInChI=1S/C19H24N2O9/c22-16(23)10-19(8-4-1-5-9-19)12-20-18(25)29-13-28-17(24)15-7-3-2-6-14(15)11-30-21(26)27/h2-3,6-7H,1,4-5,8-13H2,(H,20,25)(H,22,23)
InChIKeySRGKOSQAWXPLNY-UHFFFAOYSA-N
MW424.41 g/mol
LogP2.66
Rot. Bonds10

About 2-[1-[[[2-(nitrooxymethyl)benzoyl]oxymethoxycarbonylamino]methyl]cyclohexyl]acetic acid

2-[1-[[[2-(nitrooxymethyl)benzoyl]oxymethoxycarbonylamino]methyl]cyclohexyl]acetic acid (PubChem CID 10070975) has the molecular formula C19H24N2O9 and a molecular weight of 424.41 g/mol. Its IUPAC name is 2-[1-[[[2-(nitrooxymethyl)benzoyl]oxymethoxycarbonylamino]methyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[1-[[[2-(nitrooxymethyl)benzoyl]oxymethoxycarbonylamino]methyl]cyclohexyl]acetic acid
PubChem CID10070975
Molecular FormulaC19H24N2O9
Molecular Weight424.41 g/mol
Exact Mass424.15
IUPAC Name2-[1-[[[2-(nitrooxymethyl)benzoyl]oxymethoxycarbonylamino]methyl]cyclohexyl]acetic acid
SMILESO=C(O)CC1(CNC(=O)OCOC(=O)c2ccccc2CO[N+](=O)[O-])CCCCC1
InChIInChI=1S/C19H24N2O9/c22-16(23)10-19(8-4-1-5-9-19)12-20-18(25)29-13-28-17(24)15-7-3-2-6-14(15)11-30-21(26)27/h2-3,6-7H,1,4-5,8-13H2,(H,20,25)(H,22,23)
InChIKeySRGKOSQAWXPLNY-UHFFFAOYSA-N
XLogP2.66
TPSA154.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.41
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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

2-[1-[[(2-benzoyloxy-2-phenylethoxy)carbonylamino]methyl]cyclohexyl]acetic acid
CID 22340972
ethane;2-[1-[(2-methylprop-2-enoyloxymethoxycarbonylamino)methyl]cyclohexyl]acetic acid;[(Z)-pent-3-enyl] nitrate
CID 142907888
2-[1-[[(2-amino-3-phenylpropanoyl)amino]methyl]cyclohexyl]acetic acid
CID 11507997
2-[1-[[(1-benzoyloxy-2-methylpropoxy)carbonylamino]methyl]cyclohexyl]acetic acid
CID 11959210
2-[1-[[3-(2-aminophenyl)propanoylamino]methyl]cyclobutyl]acetic acid
CID 107273261
2-[1-[[[(2R)-4-methyl-3-oxopentan-2-yl]oxycarbonylamino]methyl]cyclohexyl]acetic acid
CID 66863907
2-[1-[[[(2S)-2-amino-3-phenylpropanoyl]amino]methyl]cyclobutyl]acetic acid
CID 81164897
2-[1-[[(3-amino-2-phenylpropanoyl)amino]methyl]cyclobutyl]acetic acid
CID 81164548
2-[1-[[1-(2-oxo-2-phenylacetyl)oxyethoxycarbonylamino]methyl]cyclohexyl]acetic acid
CID 10271751
2-[1-(aminomethyl)cyclohexyl]acetic acid;2-carboxyphenolate
CID 86759529
2-[1-[[[2-(4-hydroxyphenyl)acetyl]amino]methyl]cyclobutyl]acetic acid
CID 81164329
2-[1-[(4-acetyloxybutoxycarbonylamino)methyl]cyclohexyl]acetic acid
CID 91438858

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[[2-(nitrooxymethyl)benzoyl]oxymethoxycarbonylamino]methyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[1-[[[2-(nitrooxymethyl)benzoyl]oxymethoxycarbonylamino]methyl]cyclohexyl]acetic acid (CID 10070975) is 2-[1-[[[2-(nitrooxymethyl)benzoyl]oxymethoxycarbonylamino]methyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[1-[[[2-(nitrooxymethyl)benzoyl]oxymethoxycarbonylamino]methyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[1-[[[2-(nitrooxymethyl)benzoyl]oxymethoxycarbonylamino]methyl]cyclohexyl]acetic acid is O=C(O)CC1(CNC(=O)OCOC(=O)c2ccccc2CO[N+](=O)[O-])CCCCC1.
What is the InChIKey of 2-[1-[[[2-(nitrooxymethyl)benzoyl]oxymethoxycarbonylamino]methyl]cyclohexyl]acetic acid?
The InChIKey is SRGKOSQAWXPLNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O9/c22-16(23)10-19(8-4-1-5-9-19)12-20-18(25)29-13-28-17(24)15-7-3-2-6-14(15)11-30-21(26)27/h2-3,6-7H,1,4-5,8-13H2,(H,20,25)(H,22,23).
What are the key properties of 2-[1-[[[2-(nitrooxymethyl)benzoyl]oxymethoxycarbonylamino]methyl]cyclohexyl]acetic acid?
2-[1-[[[2-(nitrooxymethyl)benzoyl]oxymethoxycarbonylamino]methyl]cyclohexyl]acetic acid has a molecular weight of 424.41 g/mol, XLogP of 2.66, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[[2-(nitrooxymethyl)benzoyl]oxymethoxycarbonylamino]methyl]cyclohexyl]acetic acid is sourced from PubChem (CID 10070975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).