trans-(1S,2R)-2-[[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]methyl]cyclohexane-1-carboxylic acid

C19H25NO4 — CID 108755838

IUPACtrans-(1S,2R)-2-[[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESCCOc1ccc(/C=C/C(=O)NC[C@@H]2CCCC[C@@H]2C(=O)O)cc1
InChIInChI=1S/C19H25NO4/c1-2-24-16-10-7-14(8-11-16)9-12-18(21)20-13-15-5-3-4-6-17(15)19(22)23/h7-12,15,17H,2-6,13H2,1H3,(H,20,21)(H,22,23)/b12-9+/t15-,17-/m0/s1
InChIKeyDRTILXZPWDEDHG-BSBMYWPDSA-N
MW331.41 g/mol
LogP3.11
Rot. Bonds7

About trans-(1S,2R)-2-[[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]methyl]cyclohexane-1-carboxylic acid

trans-(1S,2R)-2-[[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 108755838) has the molecular formula C19H25NO4 and a molecular weight of 331.41 g/mol. Its IUPAC name is trans-(1S,2R)-2-[[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2R)-2-[[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID108755838
Molecular FormulaC19H25NO4
Molecular Weight331.41 g/mol
Exact Mass331.18
IUPAC Nametrans-(1S,2R)-2-[[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESCCOc1ccc(/C=C/C(=O)NC[C@@H]2CCCC[C@@H]2C(=O)O)cc1
InChIInChI=1S/C19H25NO4/c1-2-24-16-10-7-14(8-11-16)9-12-18(21)20-13-15-5-3-4-6-17(15)19(22)23/h7-12,15,17H,2-6,13H2,1H3,(H,20,21)(H,22,23)/b12-9+/t15-,17-/m0/s1
InChIKeyDRTILXZPWDEDHG-BSBMYWPDSA-N
XLogP3.11
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-(cyclopentylcarbamothioyl)-3-(4-ethoxyphenyl)prop-2-enamide
CID 17227495
N-[2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]ethyl]cyclopropanecarboxamide
CID 32969433
3-[3-(4-ethoxyphenyl)prop-2-enoylamino]-2-methylpropanoic acid
CID 76953514
2-[(but-2-enoylamino)methyl]cyclohexane-1-carboxylic acid
CID 77103475
methyl 2-[[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]methyl]cyclohexane-1-carboxylate
CID 108767558
3-[4-(cyanomethoxy)phenyl]-N-[(2-hydroxycyclopentyl)methyl]prop-2-enamide
CID 111471057
N-(2-acetamidoethyl)-3-(4-ethoxyphenyl)prop-2-enamide
CID 76857065
trans-(1S,2R)-2-[[4-(4-chlorophenoxy)butanoylamino]methyl]cyclohexane-1-carboxylic acid
CID 108755881
methyl 2-[[[(E)-3-(4-ethoxyphenyl)-2-phenylprop-2-enoyl]amino]methyl]cyclohexane-1-carboxylate
CID 108767571
4-[3-(4-ethoxyphenyl)prop-2-enoylamino]butanoic acid
CID 74868297
2-[[3-(2-bromophenyl)prop-2-enoylamino]methyl]cyclopentane-1-carboxylic acid
CID 77103572
2-[3-(4-ethoxyphenyl)prop-2-enoylamino]oxyacetic acid
CID 76873636

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2R)-2-[[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1S,2R)-2-[[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]methyl]cyclohexane-1-carboxylic acid (CID 108755838) is trans-(1S,2R)-2-[[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2R)-2-[[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2R)-2-[[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]methyl]cyclohexane-1-carboxylic acid is CCOc1ccc(/C=C/C(=O)NC[C@@H]2CCCC[C@@H]2C(=O)O)cc1.
What is the InChIKey of trans-(1S,2R)-2-[[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is DRTILXZPWDEDHG-BSBMYWPDSA-N. The full InChI is InChI=1S/C19H25NO4/c1-2-24-16-10-7-14(8-11-16)9-12-18(21)20-13-15-5-3-4-6-17(15)19(22)23/h7-12,15,17H,2-6,13H2,1H3,(H,20,21)(H,22,23)/b12-9+/t15-,17-/m0/s1.
What are the key properties of trans-(1S,2R)-2-[[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]methyl]cyclohexane-1-carboxylic acid?
trans-(1S,2R)-2-[[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 331.41 g/mol, XLogP of 3.11, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2R)-2-[[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 108755838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).