trans-(1R,2R)-2-[[[2-(4-bromophenoxy)acetyl]amino]carbamoyl]cyclohexane-1-carboxylic acid

C16H19BrN2O5 — CID 1049136

IUPACtrans-(1R,2R)-2-[[[2-(4-bromophenoxy)acetyl]amino]carbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C(COc1ccc(Br)cc1)NNC(=O)[C@@H]1CCCC[C@H]1C(=O)O
InChIInChI=1S/C16H19BrN2O5/c17-10-5-7-11(8-6-10)24-9-14(20)18-19-15(21)12-3-1-2-4-13(12)16(22)23/h5-8,12-13H,1-4,9H2,(H,18,20)(H,19,21)(H,22,23)/t12-,13-/m1/s1
InChIKeyDBQXLFXCLOGWLZ-CHWSQXEVSA-N
MW399.24 g/mol
LogP1.87
Rot. Bonds5

About trans-(1R,2R)-2-[[[2-(4-bromophenoxy)acetyl]amino]carbamoyl]cyclohexane-1-carboxylic acid

trans-(1R,2R)-2-[[[2-(4-bromophenoxy)acetyl]amino]carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 1049136) has the molecular formula C16H19BrN2O5 and a molecular weight of 399.24 g/mol. Its IUPAC name is trans-(1R,2R)-2-[[[2-(4-bromophenoxy)acetyl]amino]carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[[[2-(4-bromophenoxy)acetyl]amino]carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID1049136
Molecular FormulaC16H19BrN2O5
Molecular Weight399.24 g/mol
Exact Mass398.05
IUPAC Nametrans-(1R,2R)-2-[[[2-(4-bromophenoxy)acetyl]amino]carbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C(COc1ccc(Br)cc1)NNC(=O)[C@@H]1CCCC[C@H]1C(=O)O
InChIInChI=1S/C16H19BrN2O5/c17-10-5-7-11(8-6-10)24-9-14(20)18-19-15(21)12-3-1-2-4-13(12)16(22)23/h5-8,12-13H,1-4,9H2,(H,18,20)(H,19,21)(H,22,23)/t12-,13-/m1/s1
InChIKeyDBQXLFXCLOGWLZ-CHWSQXEVSA-N
XLogP1.87
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.24
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

cis-(1R,2S)-2-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamoyl]cyclohexane-1-carboxylic acid
CID 17369998
cis-(1S,2R)-2-[[[2-(3-methylphenoxy)acetyl]amino]carbamoyl]cyclohexane-1-carboxylic acid
CID 832598
cis-(1S,2R)-2-[[[2-(2-bromo-4-methylphenoxy)acetyl]amino]carbamoyl]cyclohexane-1-carboxylic acid
CID 11839049
2-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]carbamoyl]cyclohexane-1-carboxylic acid
CID 3307862
2-(4-bromophenoxy)-N'-(2-cyclopentylsulfanylacetyl)acetohydrazide
CID 8763584
cis-(1R,2S)-2-[2-(4-bromophenoxy)ethylcarbamoyl]cyclobutane-1-carboxylic acid
CID 167806687
trans-(1R,2R)-2-[[(2-phenylacetyl)amino]carbamoyl]cyclohexane-1-carboxylic acid
CID 6545228
cis-(1S,2R)-2-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamoyl]cyclohexane-1-carboxylate
CID 11898304
cis-(1R,2S)-2-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamoyl]cyclohexane-1-carboxylic acid
CID 40546144
2-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamoyl]cyclohexane-1-carboxylic acid
CID 5227187
[2-[2-[2-(4-bromophenoxy)acetyl]hydrazinyl]-2-oxoethyl] 2-methylcyclopropane-1-carboxylate
CID 24687232
2-(4-bromophenoxy)-N-(2-methylcyclohexyl)acetamide;oxalic acid
CID 171154743

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[[[2-(4-bromophenoxy)acetyl]amino]carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1R,2R)-2-[[[2-(4-bromophenoxy)acetyl]amino]carbamoyl]cyclohexane-1-carboxylic acid (CID 1049136) is trans-(1R,2R)-2-[[[2-(4-bromophenoxy)acetyl]amino]carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2R)-2-[[[2-(4-bromophenoxy)acetyl]amino]carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2R)-2-[[[2-(4-bromophenoxy)acetyl]amino]carbamoyl]cyclohexane-1-carboxylic acid is O=C(COc1ccc(Br)cc1)NNC(=O)[C@@H]1CCCC[C@H]1C(=O)O.
What is the InChIKey of trans-(1R,2R)-2-[[[2-(4-bromophenoxy)acetyl]amino]carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is DBQXLFXCLOGWLZ-CHWSQXEVSA-N. The full InChI is InChI=1S/C16H19BrN2O5/c17-10-5-7-11(8-6-10)24-9-14(20)18-19-15(21)12-3-1-2-4-13(12)16(22)23/h5-8,12-13H,1-4,9H2,(H,18,20)(H,19,21)(H,22,23)/t12-,13-/m1/s1.
What are the key properties of trans-(1R,2R)-2-[[[2-(4-bromophenoxy)acetyl]amino]carbamoyl]cyclohexane-1-carboxylic acid?
trans-(1R,2R)-2-[[[2-(4-bromophenoxy)acetyl]amino]carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 399.24 g/mol, XLogP of 1.87, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[[[2-(4-bromophenoxy)acetyl]amino]carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 1049136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).