methyl 1,5-dioxo-3-[[(1S)-1-phenylethyl]amino]-2,9-diazaspiro[5.5]undec-3-ene-9-carboxylate

C19H23N3O4 — CID 171719421

IUPACmethyl 1,5-dioxo-3-[[(1S)-1-phenylethyl]amino]-2,9-diazaspiro[5.5]undec-3-ene-9-carboxylate
SMILESCOC(=O)N1CCC2(CC1)C(=O)C=C(N[C@@H](C)c1ccccc1)NC2=O
InChIInChI=1S/C19H23N3O4/c1-13(14-6-4-3-5-7-14)20-16-12-15(23)19(17(24)21-16)8-10-22(11-9-19)18(25)26-2/h3-7,12-13,20H,8-11H2,1-2H3,(H,21,24)/t13-/m0/s1
InChIKeyKGCFFHKKTUPEQV-ZDUSSCGKSA-N
MW357.41 g/mol
LogP1.73
Rot. Bonds3

About methyl 1,5-dioxo-3-[[(1S)-1-phenylethyl]amino]-2,9-diazaspiro[5.5]undec-3-ene-9-carboxylate

methyl 1,5-dioxo-3-[[(1S)-1-phenylethyl]amino]-2,9-diazaspiro[5.5]undec-3-ene-9-carboxylate (PubChem CID 171719421) has the molecular formula C19H23N3O4 and a molecular weight of 357.41 g/mol. Its IUPAC name is methyl 1,5-dioxo-3-[[(1S)-1-phenylethyl]amino]-2,9-diazaspiro[5.5]undec-3-ene-9-carboxylate.

Molecular Properties

Compound Namemethyl 1,5-dioxo-3-[[(1S)-1-phenylethyl]amino]-2,9-diazaspiro[5.5]undec-3-ene-9-carboxylate
PubChem CID171719421
Molecular FormulaC19H23N3O4
Molecular Weight357.41 g/mol
Exact Mass357.17
IUPAC Namemethyl 1,5-dioxo-3-[[(1S)-1-phenylethyl]amino]-2,9-diazaspiro[5.5]undec-3-ene-9-carboxylate
SMILESCOC(=O)N1CCC2(CC1)C(=O)C=C(N[C@@H](C)c1ccccc1)NC2=O
InChIInChI=1S/C19H23N3O4/c1-13(14-6-4-3-5-7-14)20-16-12-15(23)19(17(24)21-16)8-10-22(11-9-19)18(25)26-2/h3-7,12-13,20H,8-11H2,1-2H3,(H,21,24)/t13-/m0/s1
InChIKeyKGCFFHKKTUPEQV-ZDUSSCGKSA-N
XLogP1.73
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

7-amino-1-benzyl-3-ethyl-1H,2H,3H,4H,5H,8H-pyrido[2,3-d]pyrimidine-2,4,5-trione
CID 2363691
6-Amino-1-benzyl-3-methyl-5-(2-piperidin-1-ylacetyl)pyrimidine-2,4-dione
CID 2089927
6-Amino-1-benzyl-3-methyl-5-[2-(2-methylpiperidin-1-yl)acetyl]pyrimidine-2,4-dione
CID 4430386
6-Amino-1-benzyl-3-ethyl-5-(2-piperidin-1-ylacetyl)pyrimidine-2,4-dione
CID 2091427
6-[(1-Benzylpiperidin-4-yl)amino]-1,3-dimethylpyrimidine-2,4-dione
CID 2826428
N-benzyl-1-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)piperidine-4-carboxamide
CID 46381321
6-Amino-1-benzyl-5-[2-(3-methoxypropylamino)acetyl]-3-methylpyrimidine-2,4-dione
CID 2398597
6-Amino-3-ethyl-1-[(4-fluorophenyl)methyl]-5-[2-(2-methyl-3-oxopiperazin-1-yl)acetyl]pyrimidine-2,4-dione
CID 169167868
6-Amino-3-ethyl-1-[(4-fluorophenyl)methyl]-5-[2-(3-oxopiperazin-1-yl)acetyl]pyrimidine-2,4-dione
CID 169167938
6-Amino-3-ethyl-1-[(4-fluorophenyl)methyl]-5-[2-(2-oxo-1,3-diazinan-1-yl)acetyl]pyrimidine-2,4-dione
CID 169167962
6-amino-1-benzyl-3-ethyl-5-(2-piperidin-1-ylacetyl)pyrimidine-2,4-dione;N-(2,2,2-trifluoroethyl)formamide
CID 169168066
(2R)-1-[2-[4-amino-1-ethyl-3-[(4-fluorophenyl)methyl]-2,6-dioxopyrimidin-5-yl]-2-oxoethyl]-N-methylpiperidine-2-carboxamide
CID 169168076

Frequently Asked Questions

What is the IUPAC name of methyl 1,5-dioxo-3-[[(1S)-1-phenylethyl]amino]-2,9-diazaspiro[5.5]undec-3-ene-9-carboxylate?
The IUPAC name of methyl 1,5-dioxo-3-[[(1S)-1-phenylethyl]amino]-2,9-diazaspiro[5.5]undec-3-ene-9-carboxylate (CID 171719421) is methyl 1,5-dioxo-3-[[(1S)-1-phenylethyl]amino]-2,9-diazaspiro[5.5]undec-3-ene-9-carboxylate.
What is the SMILES notation for methyl 1,5-dioxo-3-[[(1S)-1-phenylethyl]amino]-2,9-diazaspiro[5.5]undec-3-ene-9-carboxylate?
The canonical SMILES for methyl 1,5-dioxo-3-[[(1S)-1-phenylethyl]amino]-2,9-diazaspiro[5.5]undec-3-ene-9-carboxylate is COC(=O)N1CCC2(CC1)C(=O)C=C(N[C@@H](C)c1ccccc1)NC2=O.
What is the InChIKey of methyl 1,5-dioxo-3-[[(1S)-1-phenylethyl]amino]-2,9-diazaspiro[5.5]undec-3-ene-9-carboxylate?
The InChIKey is KGCFFHKKTUPEQV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H23N3O4/c1-13(14-6-4-3-5-7-14)20-16-12-15(23)19(17(24)21-16)8-10-22(11-9-19)18(25)26-2/h3-7,12-13,20H,8-11H2,1-2H3,(H,21,24)/t13-/m0/s1.
What are the key properties of methyl 1,5-dioxo-3-[[(1S)-1-phenylethyl]amino]-2,9-diazaspiro[5.5]undec-3-ene-9-carboxylate?
methyl 1,5-dioxo-3-[[(1S)-1-phenylethyl]amino]-2,9-diazaspiro[5.5]undec-3-ene-9-carboxylate has a molecular weight of 357.41 g/mol, XLogP of 1.73, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,5-dioxo-3-[[(1S)-1-phenylethyl]amino]-2,9-diazaspiro[5.5]undec-3-ene-9-carboxylate is sourced from PubChem (CID 171719421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).