methyl 8-(1-phenylethylamino)-1,4-dioxaspiro[4.5]dec-7-ene-7-carboxylate

C18H23NO4 — CID 20747812

IUPACmethyl 8-(1-phenylethylamino)-1,4-dioxaspiro[4.5]dec-7-ene-7-carboxylate
SMILESCOC(=O)C1=C(NC(C)c2ccccc2)CCC2(C1)OCCO2
InChIInChI=1S/C18H23NO4/c1-13(14-6-4-3-5-7-14)19-16-8-9-18(22-10-11-23-18)12-15(16)17(20)21-2/h3-7,13,19H,8-12H2,1-2H3
InChIKeySBDBXSCLFISEGP-UHFFFAOYSA-N
MW317.38 g/mol
LogP2.69
Rot. Bonds4

About methyl 8-(1-phenylethylamino)-1,4-dioxaspiro[4.5]dec-7-ene-7-carboxylate

methyl 8-(1-phenylethylamino)-1,4-dioxaspiro[4.5]dec-7-ene-7-carboxylate (PubChem CID 20747812) has the molecular formula C18H23NO4 and a molecular weight of 317.38 g/mol. Its IUPAC name is methyl 8-(1-phenylethylamino)-1,4-dioxaspiro[4.5]dec-7-ene-7-carboxylate.

Molecular Properties

Compound Namemethyl 8-(1-phenylethylamino)-1,4-dioxaspiro[4.5]dec-7-ene-7-carboxylate
PubChem CID20747812
Molecular FormulaC18H23NO4
Molecular Weight317.38 g/mol
Exact Mass317.16
IUPAC Namemethyl 8-(1-phenylethylamino)-1,4-dioxaspiro[4.5]dec-7-ene-7-carboxylate
SMILESCOC(=O)C1=C(NC(C)c2ccccc2)CCC2(C1)OCCO2
InChIInChI=1S/C18H23NO4/c1-13(14-6-4-3-5-7-14)19-16-8-9-18(22-10-11-23-18)12-15(16)17(20)21-2/h3-7,13,19H,8-12H2,1-2H3
InChIKeySBDBXSCLFISEGP-UHFFFAOYSA-N
XLogP2.69
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 8-(1-phenylethylamino)-1,4-dioxaspiro[4.5]dec-7-ene-7-carboxylate with MolForge

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Related Compounds

methane;bis(methyl 2-[[(1R)-1-phenylethyl]amino]cycloheptene-1-carboxylate);molecular hydrogen;sulfane
CID 158509744
methyl 8-hydroxy-1,4-dioxaspiro[4.5]dec-7-ene-7-carboxylate
CID 54688327
2-(1-phenylethylamino)cyclopentene-1-carboxylic acid
CID 22601904
N-(1-phenylethyl)-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxamide
CID 108988776
methyl 4-(1-phenylethylamino)benzoate
CID 43217232
3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2,2-dimethyl-3-oxo-N-(1-phenylethyl)propanamide
CID 108962125
ethyl 1-methyl-4-(1-phenylethylamino)-3,6-dihydro-2H-pyridine-5-carboxylate
CID 6422014
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[5-(1-phenylethylamino)-3-pyridinyl]methanone
CID 109232907
1-(1-phenylethylamino)cyclopropane-1-carboxylic acid
CID 45089698
4-ethoxycarbonyl-5-(1-phenylethylamino)-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 142793713
methyl 2-amino-3-(1-phenylethylamino)benzoate
CID 115544214
acetaldehyde;hypobromous acid;methane;methyl (3R,4R)-4-aminooxane-3-carboxylate;methyl 4-[[(1R)-1-phenylethyl]amino]-3,6-dihydro-2H-pyran-5-carboxylate;methyl (3R)-4-[[(1S)-1-phenylethyl]amino]oxane-3-carboxylate;methyl (3R,4R)-4-[[(1R)-1-phenylethyl]amino]oxane-3-carboxylate;molecular hydrogen;dihydrobromide
CID 161422839

Frequently Asked Questions

What is the IUPAC name of methyl 8-(1-phenylethylamino)-1,4-dioxaspiro[4.5]dec-7-ene-7-carboxylate?
The IUPAC name of methyl 8-(1-phenylethylamino)-1,4-dioxaspiro[4.5]dec-7-ene-7-carboxylate (CID 20747812) is methyl 8-(1-phenylethylamino)-1,4-dioxaspiro[4.5]dec-7-ene-7-carboxylate.
What is the SMILES notation for methyl 8-(1-phenylethylamino)-1,4-dioxaspiro[4.5]dec-7-ene-7-carboxylate?
The canonical SMILES for methyl 8-(1-phenylethylamino)-1,4-dioxaspiro[4.5]dec-7-ene-7-carboxylate is COC(=O)C1=C(NC(C)c2ccccc2)CCC2(C1)OCCO2.
What is the InChIKey of methyl 8-(1-phenylethylamino)-1,4-dioxaspiro[4.5]dec-7-ene-7-carboxylate?
The InChIKey is SBDBXSCLFISEGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO4/c1-13(14-6-4-3-5-7-14)19-16-8-9-18(22-10-11-23-18)12-15(16)17(20)21-2/h3-7,13,19H,8-12H2,1-2H3.
What are the key properties of methyl 8-(1-phenylethylamino)-1,4-dioxaspiro[4.5]dec-7-ene-7-carboxylate?
methyl 8-(1-phenylethylamino)-1,4-dioxaspiro[4.5]dec-7-ene-7-carboxylate has a molecular weight of 317.38 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-(1-phenylethylamino)-1,4-dioxaspiro[4.5]dec-7-ene-7-carboxylate is sourced from PubChem (CID 20747812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).