methyl 2-[[(1S)-cyclohex-3-ene-1-carbonyl]-[(3,5-dimethoxyphenyl)methyl]amino]acetate

C19H25NO5 — CID 94823719

IUPACmethyl 2-[[(1S)-cyclohex-3-ene-1-carbonyl]-[(3,5-dimethoxyphenyl)methyl]amino]acetate
SMILESCOC(=O)CN(Cc1cc(OC)cc(OC)c1)C(=O)[C@@H]1CC=CCC1
InChIInChI=1S/C19H25NO5/c1-23-16-9-14(10-17(11-16)24-2)12-20(13-18(21)25-3)19(22)15-7-5-4-6-8-15/h4-5,9-11,15H,6-8,12-13H2,1-3H3/t15-/m1/s1
InChIKeyVPWMRSBZGHVFNR-OAHLLOKOSA-N
MW347.41 g/mol
LogP2.56
Rot. Bonds7

About methyl 2-[[(1S)-cyclohex-3-ene-1-carbonyl]-[(3,5-dimethoxyphenyl)methyl]amino]acetate

methyl 2-[[(1S)-cyclohex-3-ene-1-carbonyl]-[(3,5-dimethoxyphenyl)methyl]amino]acetate (PubChem CID 94823719) has the molecular formula C19H25NO5 and a molecular weight of 347.41 g/mol. Its IUPAC name is methyl 2-[[(1S)-cyclohex-3-ene-1-carbonyl]-[(3,5-dimethoxyphenyl)methyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[(1S)-cyclohex-3-ene-1-carbonyl]-[(3,5-dimethoxyphenyl)methyl]amino]acetate
PubChem CID94823719
Molecular FormulaC19H25NO5
Molecular Weight347.41 g/mol
Exact Mass347.17
IUPAC Namemethyl 2-[[(1S)-cyclohex-3-ene-1-carbonyl]-[(3,5-dimethoxyphenyl)methyl]amino]acetate
SMILESCOC(=O)CN(Cc1cc(OC)cc(OC)c1)C(=O)[C@@H]1CC=CCC1
InChIInChI=1S/C19H25NO5/c1-23-16-9-14(10-17(11-16)24-2)12-20(13-18(21)25-3)19(22)15-7-5-4-6-8-15/h4-5,9-11,15H,6-8,12-13H2,1-3H3/t15-/m1/s1
InChIKeyVPWMRSBZGHVFNR-OAHLLOKOSA-N
XLogP2.56
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(1S)-cyclohex-3-ene-1-carbonyl]-[(3,5-dimethoxyphenyl)methyl]amino]acetate?
The IUPAC name of methyl 2-[[(1S)-cyclohex-3-ene-1-carbonyl]-[(3,5-dimethoxyphenyl)methyl]amino]acetate (CID 94823719) is methyl 2-[[(1S)-cyclohex-3-ene-1-carbonyl]-[(3,5-dimethoxyphenyl)methyl]amino]acetate.
What is the SMILES notation for methyl 2-[[(1S)-cyclohex-3-ene-1-carbonyl]-[(3,5-dimethoxyphenyl)methyl]amino]acetate?
The canonical SMILES for methyl 2-[[(1S)-cyclohex-3-ene-1-carbonyl]-[(3,5-dimethoxyphenyl)methyl]amino]acetate is COC(=O)CN(Cc1cc(OC)cc(OC)c1)C(=O)[C@@H]1CC=CCC1.
What is the InChIKey of methyl 2-[[(1S)-cyclohex-3-ene-1-carbonyl]-[(3,5-dimethoxyphenyl)methyl]amino]acetate?
The InChIKey is VPWMRSBZGHVFNR-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H25NO5/c1-23-16-9-14(10-17(11-16)24-2)12-20(13-18(21)25-3)19(22)15-7-5-4-6-8-15/h4-5,9-11,15H,6-8,12-13H2,1-3H3/t15-/m1/s1.
What are the key properties of methyl 2-[[(1S)-cyclohex-3-ene-1-carbonyl]-[(3,5-dimethoxyphenyl)methyl]amino]acetate?
methyl 2-[[(1S)-cyclohex-3-ene-1-carbonyl]-[(3,5-dimethoxyphenyl)methyl]amino]acetate has a molecular weight of 347.41 g/mol, XLogP of 2.56, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(1S)-cyclohex-3-ene-1-carbonyl]-[(3,5-dimethoxyphenyl)methyl]amino]acetate is sourced from PubChem (CID 94823719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).