cis-(1S,2R)-2-[[3-(2-methoxyethoxy)phenyl]carbamoyl]cyclohexane-1-carboxylic acid

C17H23NO5 — CID 41385907

IUPACcis-(1S,2R)-2-[[3-(2-methoxyethoxy)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESCOCCOc1cccc(NC(=O)[C@@H]2CCCC[C@@H]2C(=O)O)c1
InChIInChI=1S/C17H23NO5/c1-22-9-10-23-13-6-4-5-12(11-13)18-16(19)14-7-2-3-8-15(14)17(20)21/h4-6,11,14-15H,2-3,7-10H2,1H3,(H,18,19)(H,20,21)/t14-,15+/m1/s1
InChIKeyAOMPZGUGHVKHGF-CABCVRRESA-N
MW321.37 g/mol
LogP2.54
Rot. Bonds7

About cis-(1S,2R)-2-[[3-(2-methoxyethoxy)phenyl]carbamoyl]cyclohexane-1-carboxylic acid

cis-(1S,2R)-2-[[3-(2-methoxyethoxy)phenyl]carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 41385907) has the molecular formula C17H23NO5 and a molecular weight of 321.37 g/mol. Its IUPAC name is cis-(1S,2R)-2-[[3-(2-methoxyethoxy)phenyl]carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2R)-2-[[3-(2-methoxyethoxy)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID41385907
Molecular FormulaC17H23NO5
Molecular Weight321.37 g/mol
Exact Mass321.16
IUPAC Namecis-(1S,2R)-2-[[3-(2-methoxyethoxy)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESCOCCOc1cccc(NC(=O)[C@@H]2CCCC[C@@H]2C(=O)O)c1
InChIInChI=1S/C17H23NO5/c1-22-9-10-23-13-6-4-5-12(11-13)18-16(19)14-7-2-3-8-15(14)17(20)21/h4-6,11,14-15H,2-3,7-10H2,1H3,(H,18,19)(H,20,21)/t14-,15+/m1/s1
InChIKeyAOMPZGUGHVKHGF-CABCVRRESA-N
XLogP2.54
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 52.54
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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Related Compounds

cis-(1R,2S)-2-[[3-(2-ethoxyethoxy)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 41452832
trans-(1R,2R)-2-[(3-ethoxyphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 41228503
2-[[3-(2-methylpropoxy)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 17079570
2-amino-N-[3-(2-methoxyethoxy)phenyl]cyclopentane-1-carboxamide;hydrochloride
CID 119723449
N-[3-(2-methoxyethoxy)phenyl]cyclopropanecarboxamide
CID 47231480
trans-(1S,2S)-2-[(3-acetamidophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 792081
2-amino-N-(3-propoxyphenyl)cyclohexane-1-carboxamide
CID 64822364
3-(cyclopropanecarbonylamino)-N-[3-(2-methoxyethoxy)phenyl]benzamide
CID 55879231
cis-(1R,2S)-2-[(3-ethylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 844851
cis-(1S,2R)-2-[[4-[(3-methoxybenzoyl)amino]phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 1304529
4-[3-(2-methoxyethoxy)anilino]-4-oxobutanoic acid
CID 17169763
trans-(1S,2S)-2-(phenylcarbamoyl)cyclohexane-1-carboxylic acid
CID 41097609

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[[3-(2-methoxyethoxy)phenyl]carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1S,2R)-2-[[3-(2-methoxyethoxy)phenyl]carbamoyl]cyclohexane-1-carboxylic acid (CID 41385907) is cis-(1S,2R)-2-[[3-(2-methoxyethoxy)phenyl]carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2R)-2-[[3-(2-methoxyethoxy)phenyl]carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2R)-2-[[3-(2-methoxyethoxy)phenyl]carbamoyl]cyclohexane-1-carboxylic acid is COCCOc1cccc(NC(=O)[C@@H]2CCCC[C@@H]2C(=O)O)c1.
What is the InChIKey of cis-(1S,2R)-2-[[3-(2-methoxyethoxy)phenyl]carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is AOMPZGUGHVKHGF-CABCVRRESA-N. The full InChI is InChI=1S/C17H23NO5/c1-22-9-10-23-13-6-4-5-12(11-13)18-16(19)14-7-2-3-8-15(14)17(20)21/h4-6,11,14-15H,2-3,7-10H2,1H3,(H,18,19)(H,20,21)/t14-,15+/m1/s1.
What are the key properties of cis-(1S,2R)-2-[[3-(2-methoxyethoxy)phenyl]carbamoyl]cyclohexane-1-carboxylic acid?
cis-(1S,2R)-2-[[3-(2-methoxyethoxy)phenyl]carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 321.37 g/mol, XLogP of 2.54, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-[[3-(2-methoxyethoxy)phenyl]carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 41385907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).