[(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate

C19H22ClN3O5 — CID 8565763

IUPAC[(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate
SMILESCc1ccc(Cl)cc1NC(=O)[C@@H](C)OC(=O)CN1C(=O)NC2(CCCC2)C1=O
InChIInChI=1S/C19H22ClN3O5/c1-11-5-6-13(20)9-14(11)21-16(25)12(2)28-15(24)10-23-17(26)19(22-18(23)27)7-3-4-8-19/h5-6,9,12H,3-4,7-8,10H2,1-2H3,(H,21,25)(H,22,27)/t12-/m1/s1
InChIKeyXKHKFTYYWXSYHD-GFCCVEGCSA-N
MW407.85 g/mol
LogP2.38
Rot. Bonds5

About [(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate

[(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate (PubChem CID 8565763) has the molecular formula C19H22ClN3O5 and a molecular weight of 407.85 g/mol. Its IUPAC name is [(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate.

Molecular Properties

Compound Name[(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate
PubChem CID8565763
Molecular FormulaC19H22ClN3O5
Molecular Weight407.85 g/mol
Exact Mass407.12
IUPAC Name[(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate
SMILESCc1ccc(Cl)cc1NC(=O)[C@@H](C)OC(=O)CN1C(=O)NC2(CCCC2)C1=O
InChIInChI=1S/C19H22ClN3O5/c1-11-5-6-13(20)9-14(11)21-16(25)12(2)28-15(24)10-23-17(26)19(22-18(23)27)7-3-4-8-19/h5-6,9,12H,3-4,7-8,10H2,1-2H3,(H,21,25)(H,22,27)/t12-/m1/s1
InChIKeyXKHKFTYYWXSYHD-GFCCVEGCSA-N
XLogP2.38
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.85
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-(8-tert-butyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate
CID 46624173
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate
CID 7821390
[(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanoate
CID 9310190
[(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanoate
CID 9310189
[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate
CID 46618072
[(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-[(5R,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 11934530
[(2R)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate
CID 7821898
[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2-(7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate
CID 42975477
[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate
CID 7821806
[(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-[(4R)-4-butyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
CID 8571706
[(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate
CID 8565457
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate
CID 7898127

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate?
The IUPAC name of [(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate (CID 8565763) is [(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate.
What is the SMILES notation for [(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate?
The canonical SMILES for [(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate is Cc1ccc(Cl)cc1NC(=O)[C@@H](C)OC(=O)CN1C(=O)NC2(CCCC2)C1=O.
What is the InChIKey of [(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate?
The InChIKey is XKHKFTYYWXSYHD-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H22ClN3O5/c1-11-5-6-13(20)9-14(11)21-16(25)12(2)28-15(24)10-23-17(26)19(22-18(23)27)7-3-4-8-19/h5-6,9,12H,3-4,7-8,10H2,1-2H3,(H,21,25)(H,22,27)/t12-/m1/s1.
What are the key properties of [(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate?
[(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate has a molecular weight of 407.85 g/mol, XLogP of 2.38, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate is sourced from PubChem (CID 8565763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).