trans-(1S,2S)-2-[[3-(3-methoxypropoxy)benzoyl]amino]cyclohexane-1-carboxylic acid

C18H25NO5 — CID 97324364

IUPACtrans-(1S,2S)-2-[[3-(3-methoxypropoxy)benzoyl]amino]cyclohexane-1-carboxylic acid
SMILESCOCCCOc1cccc(C(=O)N[C@H]2CCCC[C@@H]2C(=O)O)c1
InChIInChI=1S/C18H25NO5/c1-23-10-5-11-24-14-7-4-6-13(12-14)17(20)19-16-9-3-2-8-15(16)18(21)22/h4,6-7,12,15-16H,2-3,5,8-11H2,1H3,(H,19,20)(H,21,22)/t15-,16-/m0/s1
InChIKeyNRGBCYRWWUDCGA-HOTGVXAUSA-N
MW335.40 g/mol
LogP2.48
Rot. Bonds8

About trans-(1S,2S)-2-[[3-(3-methoxypropoxy)benzoyl]amino]cyclohexane-1-carboxylic acid

trans-(1S,2S)-2-[[3-(3-methoxypropoxy)benzoyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 97324364) has the molecular formula C18H25NO5 and a molecular weight of 335.40 g/mol. Its IUPAC name is trans-(1S,2S)-2-[[3-(3-methoxypropoxy)benzoyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[[3-(3-methoxypropoxy)benzoyl]amino]cyclohexane-1-carboxylic acid
PubChem CID97324364
Molecular FormulaC18H25NO5
Molecular Weight335.40 g/mol
Exact Mass335.17
IUPAC Nametrans-(1S,2S)-2-[[3-(3-methoxypropoxy)benzoyl]amino]cyclohexane-1-carboxylic acid
SMILESCOCCCOc1cccc(C(=O)N[C@H]2CCCC[C@@H]2C(=O)O)c1
InChIInChI=1S/C18H25NO5/c1-23-10-5-11-24-14-7-4-6-13(12-14)17(20)19-16-9-3-2-8-15(16)18(21)22/h4,6-7,12,15-16H,2-3,5,8-11H2,1H3,(H,19,20)(H,21,22)/t15-,16-/m0/s1
InChIKeyNRGBCYRWWUDCGA-HOTGVXAUSA-N
XLogP2.48
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[[3-(3-methoxypropoxy)benzoyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1S,2S)-2-[[3-(3-methoxypropoxy)benzoyl]amino]cyclohexane-1-carboxylic acid (CID 97324364) is trans-(1S,2S)-2-[[3-(3-methoxypropoxy)benzoyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2S)-2-[[3-(3-methoxypropoxy)benzoyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2S)-2-[[3-(3-methoxypropoxy)benzoyl]amino]cyclohexane-1-carboxylic acid is COCCCOc1cccc(C(=O)N[C@H]2CCCC[C@@H]2C(=O)O)c1.
What is the InChIKey of trans-(1S,2S)-2-[[3-(3-methoxypropoxy)benzoyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is NRGBCYRWWUDCGA-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H25NO5/c1-23-10-5-11-24-14-7-4-6-13(12-14)17(20)19-16-9-3-2-8-15(16)18(21)22/h4,6-7,12,15-16H,2-3,5,8-11H2,1H3,(H,19,20)(H,21,22)/t15-,16-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[[3-(3-methoxypropoxy)benzoyl]amino]cyclohexane-1-carboxylic acid?
trans-(1S,2S)-2-[[3-(3-methoxypropoxy)benzoyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 335.40 g/mol, XLogP of 2.48, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[[3-(3-methoxypropoxy)benzoyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 97324364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).