trans-(1S,2R)-2-[[(4,5-dimethoxy-2-nitrobenzoyl)amino]methyl]cyclohexane-1-carboxylic acid

C17H22N2O7 — CID 108732295

IUPACtrans-(1S,2R)-2-[[(4,5-dimethoxy-2-nitrobenzoyl)amino]methyl]cyclohexane-1-carboxylic acid
SMILESCOc1cc(C(=O)NC[C@@H]2CCCC[C@@H]2C(=O)O)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C17H22N2O7/c1-25-14-7-12(13(19(23)24)8-15(14)26-2)16(20)18-9-10-5-3-4-6-11(10)17(21)22/h7-8,10-11H,3-6,9H2,1-2H3,(H,18,20)(H,21,22)/t10-,11-/m0/s1
InChIKeyMLWCBPXDBWZGDC-QWRGUYRKSA-N
MW366.37 g/mol
LogP2.23
Rot. Bonds7

About trans-(1S,2R)-2-[[(4,5-dimethoxy-2-nitrobenzoyl)amino]methyl]cyclohexane-1-carboxylic acid

trans-(1S,2R)-2-[[(4,5-dimethoxy-2-nitrobenzoyl)amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 108732295) has the molecular formula C17H22N2O7 and a molecular weight of 366.37 g/mol. Its IUPAC name is trans-(1S,2R)-2-[[(4,5-dimethoxy-2-nitrobenzoyl)amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2R)-2-[[(4,5-dimethoxy-2-nitrobenzoyl)amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID108732295
Molecular FormulaC17H22N2O7
Molecular Weight366.37 g/mol
Exact Mass366.14
IUPAC Nametrans-(1S,2R)-2-[[(4,5-dimethoxy-2-nitrobenzoyl)amino]methyl]cyclohexane-1-carboxylic acid
SMILESCOc1cc(C(=O)NC[C@@H]2CCCC[C@@H]2C(=O)O)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C17H22N2O7/c1-25-14-7-12(13(19(23)24)8-15(14)26-2)16(20)18-9-10-5-3-4-6-11(10)17(21)22/h7-8,10-11H,3-6,9H2,1-2H3,(H,18,20)(H,21,22)/t10-,11-/m0/s1
InChIKeyMLWCBPXDBWZGDC-QWRGUYRKSA-N
XLogP2.23
TPSA128.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 52.23
H-Bond Donors ≤ 52
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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Related Compounds

trans-(1S,2R)-2-[[(5-chloro-2-methoxybenzoyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 108755809
2-[[(2-amino-5-methoxybenzoyl)amino]methyl]cyclopentane-1-carboxylic acid
CID 115413435
4,5-dimethoxy-N-[2-(methylamino)propyl]-2-nitrobenzamide
CID 120833156
5-ethoxy-N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-methoxy-2-nitrobenzamide;hydrochloride
CID 120947856
4,5-dimethoxy-2-nitro-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide
CID 121108816
5-methoxy-4-(2-methoxyethoxy)-2-nitro-N-(pyrrolidin-2-ylmethyl)benzamide;hydrochloride
CID 119511711
N-cyclooctyl-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 36681735
2-[[(3-methoxypyridine-4-carbonyl)amino]methyl]cyclopentane-1-carboxylic acid
CID 105063230
N-cyclooctyl-4-ethoxy-5-methoxy-2-nitrobenzamide
CID 35532421
cyclopentyl-(4,5-dimethoxy-2-nitrophenyl)methanone
CID 89436250
4-ethoxy-5-methoxy-2-nitro-N-(piperidin-3-ylmethyl)benzamide
CID 119461237
4,5-dimethoxy-N-[3-(methylamino)propyl]-2-nitrobenzamide
CID 43808791

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2R)-2-[[(4,5-dimethoxy-2-nitrobenzoyl)amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1S,2R)-2-[[(4,5-dimethoxy-2-nitrobenzoyl)amino]methyl]cyclohexane-1-carboxylic acid (CID 108732295) is trans-(1S,2R)-2-[[(4,5-dimethoxy-2-nitrobenzoyl)amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2R)-2-[[(4,5-dimethoxy-2-nitrobenzoyl)amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2R)-2-[[(4,5-dimethoxy-2-nitrobenzoyl)amino]methyl]cyclohexane-1-carboxylic acid is COc1cc(C(=O)NC[C@@H]2CCCC[C@@H]2C(=O)O)c([N+](=O)[O-])cc1OC.
What is the InChIKey of trans-(1S,2R)-2-[[(4,5-dimethoxy-2-nitrobenzoyl)amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is MLWCBPXDBWZGDC-QWRGUYRKSA-N. The full InChI is InChI=1S/C17H22N2O7/c1-25-14-7-12(13(19(23)24)8-15(14)26-2)16(20)18-9-10-5-3-4-6-11(10)17(21)22/h7-8,10-11H,3-6,9H2,1-2H3,(H,18,20)(H,21,22)/t10-,11-/m0/s1.
What are the key properties of trans-(1S,2R)-2-[[(4,5-dimethoxy-2-nitrobenzoyl)amino]methyl]cyclohexane-1-carboxylic acid?
trans-(1S,2R)-2-[[(4,5-dimethoxy-2-nitrobenzoyl)amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 366.37 g/mol, XLogP of 2.23, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2R)-2-[[(4,5-dimethoxy-2-nitrobenzoyl)amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 108732295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).