(3-chlorophenyl)methyl 2-[(5R,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate

C18H21ClN2O4 — CID 7469890

IUPAC(3-chlorophenyl)methyl 2-[(5R,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
SMILESC[C@@H]1CCCC[C@@]12NC(=O)N(CC(=O)OCc1cccc(Cl)c1)C2=O
InChIInChI=1S/C18H21ClN2O4/c1-12-5-2-3-8-18(12)16(23)21(17(24)20-18)10-15(22)25-11-13-6-4-7-14(19)9-13/h4,6-7,9,12H,2-3,5,8,10-11H2,1H3,(H,20,24)/t12-,18-/m1/s1
InChIKeyZPPPXWNDAPWRNK-KZULUSFZSA-N
MW364.83 g/mol
LogP2.88
Rot. Bonds4

About (3-chlorophenyl)methyl 2-[(5R,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate

(3-chlorophenyl)methyl 2-[(5R,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate (PubChem CID 7469890) has the molecular formula C18H21ClN2O4 and a molecular weight of 364.83 g/mol. Its IUPAC name is (3-chlorophenyl)methyl 2-[(5R,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate.

Molecular Properties

Compound Name(3-chlorophenyl)methyl 2-[(5R,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
PubChem CID7469890
Molecular FormulaC18H21ClN2O4
Molecular Weight364.83 g/mol
Exact Mass364.12
IUPAC Name(3-chlorophenyl)methyl 2-[(5R,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
SMILESC[C@@H]1CCCC[C@@]12NC(=O)N(CC(=O)OCc1cccc(Cl)c1)C2=O
InChIInChI=1S/C18H21ClN2O4/c1-12-5-2-3-8-18(12)16(23)21(17(24)20-18)10-15(22)25-11-13-6-4-7-14(19)9-13/h4,6-7,9,12H,2-3,5,8,10-11H2,1H3,(H,20,24)/t12-,18-/m1/s1
InChIKeyZPPPXWNDAPWRNK-KZULUSFZSA-N
XLogP2.88
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.83
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3-methylphenyl)methyl 2-[(5R,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 7480653
[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 2-[(5R,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 7955254
(3-cyanophenyl)methyl 2-[(5S,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 7955418
3-[(3-chlorophenyl)methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 3330388
(2-chloro-6-fluorophenyl)methyl 2-[(5R,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 7955778
(4-bromophenyl)methyl 2-[(5S,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 7955751
1,3-benzodioxol-5-ylmethyl 2-[(5R,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 7469835
(2,5-dimethylphenyl)methyl 2-[(5R,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 7469843
(3-chloro-1-benzothiophen-2-yl)methyl 2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate
CID 24557056
(5S,6R)-3-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 9146026
(5S,6S)-3-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 9171247
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-[(5R,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 7479978

Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)methyl 2-[(5R,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate?
The IUPAC name of (3-chlorophenyl)methyl 2-[(5R,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate (CID 7469890) is (3-chlorophenyl)methyl 2-[(5R,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate.
What is the SMILES notation for (3-chlorophenyl)methyl 2-[(5R,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate?
The canonical SMILES for (3-chlorophenyl)methyl 2-[(5R,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate is C[C@@H]1CCCC[C@@]12NC(=O)N(CC(=O)OCc1cccc(Cl)c1)C2=O.
What is the InChIKey of (3-chlorophenyl)methyl 2-[(5R,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate?
The InChIKey is ZPPPXWNDAPWRNK-KZULUSFZSA-N. The full InChI is InChI=1S/C18H21ClN2O4/c1-12-5-2-3-8-18(12)16(23)21(17(24)20-18)10-15(22)25-11-13-6-4-7-14(19)9-13/h4,6-7,9,12H,2-3,5,8,10-11H2,1H3,(H,20,24)/t12-,18-/m1/s1.
What are the key properties of (3-chlorophenyl)methyl 2-[(5R,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate?
(3-chlorophenyl)methyl 2-[(5R,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate has a molecular weight of 364.83 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)methyl 2-[(5R,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate is sourced from PubChem (CID 7469890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).