ethyl 2-[[(1S)-cyclohex-3-ene-1-carbonyl]-[(2-hydroxyphenyl)methyl]amino]acetate

C18H23NO4 — CID 125421217

IUPACethyl 2-[[(1S)-cyclohex-3-ene-1-carbonyl]-[(2-hydroxyphenyl)methyl]amino]acetate
SMILESCCOC(=O)CN(Cc1ccccc1O)C(=O)[C@@H]1CC=CCC1
InChIInChI=1S/C18H23NO4/c1-2-23-17(21)13-19(12-15-10-6-7-11-16(15)20)18(22)14-8-4-3-5-9-14/h3-4,6-7,10-11,14,20H,2,5,8-9,12-13H2,1H3/t14-/m1/s1
InChIKeyKCIBCBRMPRIANW-CQSZACIVSA-N
MW317.39 g/mol
LogP2.64
Rot. Bonds6

About ethyl 2-[[(1S)-cyclohex-3-ene-1-carbonyl]-[(2-hydroxyphenyl)methyl]amino]acetate

ethyl 2-[[(1S)-cyclohex-3-ene-1-carbonyl]-[(2-hydroxyphenyl)methyl]amino]acetate (PubChem CID 125421217) has the molecular formula C18H23NO4 and a molecular weight of 317.39 g/mol. Its IUPAC name is ethyl 2-[[(1S)-cyclohex-3-ene-1-carbonyl]-[(2-hydroxyphenyl)methyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[(1S)-cyclohex-3-ene-1-carbonyl]-[(2-hydroxyphenyl)methyl]amino]acetate
PubChem CID125421217
Molecular FormulaC18H23NO4
Molecular Weight317.39 g/mol
Exact Mass317.16
IUPAC Nameethyl 2-[[(1S)-cyclohex-3-ene-1-carbonyl]-[(2-hydroxyphenyl)methyl]amino]acetate
SMILESCCOC(=O)CN(Cc1ccccc1O)C(=O)[C@@H]1CC=CCC1
InChIInChI=1S/C18H23NO4/c1-2-23-17(21)13-19(12-15-10-6-7-11-16(15)20)18(22)14-8-4-3-5-9-14/h3-4,6-7,10-11,14,20H,2,5,8-9,12-13H2,1H3/t14-/m1/s1
InChIKeyKCIBCBRMPRIANW-CQSZACIVSA-N
XLogP2.64
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[azetidine-2-carbonyl(benzyl)amino]acetate
CID 166245749
methyl 2-[[(1S)-cyclohex-3-ene-1-carbonyl]-[(3,5-dimethoxyphenyl)methyl]amino]acetate
CID 94823719
ethyl 3-cyclohex-3-en-1-yl-3-oxopropanoate
CID 102362689
ethyl 2-[benzyl-[(3S)-1-methyl-5-oxopyrrolidine-3-carbonyl]amino]acetate
CID 95179575
ethyl 2-[benzyl-[(3R)-1-methyl-5-oxopyrrolidine-3-carbonyl]amino]acetate
CID 95179574
N-benzyl-N-(2-phenylethyl)cyclohex-3-ene-1-carboxamide
CID 112791258
N-(3-aminopropyl)-N-benzylcyclohex-3-ene-1-carboxamide
CID 107365878
2-[cyclohex-3-ene-1-carbonyl(ethyl)amino]acetic acid
CID 61021350
ethyl 2-[benzyl(cycloheptyl)amino]acetate
CID 82925724
ethyl 2-[benzyl-(2-cyclobutylacetyl)amino]acetate
CID 103707142
N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]cyclohex-3-ene-1-carboxamide
CID 134047532
N-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]cyclohex-3-ene-1-carboxamide
CID 134047271

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(1S)-cyclohex-3-ene-1-carbonyl]-[(2-hydroxyphenyl)methyl]amino]acetate?
The IUPAC name of ethyl 2-[[(1S)-cyclohex-3-ene-1-carbonyl]-[(2-hydroxyphenyl)methyl]amino]acetate (CID 125421217) is ethyl 2-[[(1S)-cyclohex-3-ene-1-carbonyl]-[(2-hydroxyphenyl)methyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[(1S)-cyclohex-3-ene-1-carbonyl]-[(2-hydroxyphenyl)methyl]amino]acetate?
The canonical SMILES for ethyl 2-[[(1S)-cyclohex-3-ene-1-carbonyl]-[(2-hydroxyphenyl)methyl]amino]acetate is CCOC(=O)CN(Cc1ccccc1O)C(=O)[C@@H]1CC=CCC1.
What is the InChIKey of ethyl 2-[[(1S)-cyclohex-3-ene-1-carbonyl]-[(2-hydroxyphenyl)methyl]amino]acetate?
The InChIKey is KCIBCBRMPRIANW-CQSZACIVSA-N. The full InChI is InChI=1S/C18H23NO4/c1-2-23-17(21)13-19(12-15-10-6-7-11-16(15)20)18(22)14-8-4-3-5-9-14/h3-4,6-7,10-11,14,20H,2,5,8-9,12-13H2,1H3/t14-/m1/s1.
What are the key properties of ethyl 2-[[(1S)-cyclohex-3-ene-1-carbonyl]-[(2-hydroxyphenyl)methyl]amino]acetate?
ethyl 2-[[(1S)-cyclohex-3-ene-1-carbonyl]-[(2-hydroxyphenyl)methyl]amino]acetate has a molecular weight of 317.39 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(1S)-cyclohex-3-ene-1-carbonyl]-[(2-hydroxyphenyl)methyl]amino]acetate is sourced from PubChem (CID 125421217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).