ethyl (3R)-4-[2-[(5S,9S)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetyl]thiomorpholine-3-carboxylate

C20H31N3O5S — CID 98690657

IUPACethyl (3R)-4-[2-[(5S,9S)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetyl]thiomorpholine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CSCCN1C(=O)CN1C(=O)N[C@]2(C[C@@H](C)CC(C)(C)C2)C1=O
InChIInChI=1S/C20H31N3O5S/c1-5-28-16(25)14-11-29-7-6-22(14)15(24)10-23-17(26)20(21-18(23)27)9-13(2)8-19(3,4)12-20/h13-14H,5-12H2,1-4H3,(H,21,27)/t13-,14-,20-/m0/s1
InChIKeyCHCVUBWZGSGKIK-YRVVQQKDSA-N
MW425.55 g/mol
LogP1.63
Rot. Bonds4

About ethyl (3R)-4-[2-[(5S,9S)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetyl]thiomorpholine-3-carboxylate

ethyl (3R)-4-[2-[(5S,9S)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetyl]thiomorpholine-3-carboxylate (PubChem CID 98690657) has the molecular formula C20H31N3O5S and a molecular weight of 425.55 g/mol. Its IUPAC name is ethyl (3R)-4-[2-[(5S,9S)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetyl]thiomorpholine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-4-[2-[(5S,9S)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetyl]thiomorpholine-3-carboxylate
PubChem CID98690657
Molecular FormulaC20H31N3O5S
Molecular Weight425.55 g/mol
Exact Mass425.20
IUPAC Nameethyl (3R)-4-[2-[(5S,9S)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetyl]thiomorpholine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CSCCN1C(=O)CN1C(=O)N[C@]2(C[C@@H](C)CC(C)(C)C2)C1=O
InChIInChI=1S/C20H31N3O5S/c1-5-28-16(25)14-11-29-7-6-22(14)15(24)10-23-17(26)20(21-18(23)27)9-13(2)8-19(3,4)12-20/h13-14H,5-12H2,1-4H3,(H,21,27)/t13-,14-,20-/m0/s1
InChIKeyCHCVUBWZGSGKIK-YRVVQQKDSA-N
XLogP1.63
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl (3R)-4-[2-[(5S,9S)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetyl]thiomorpholine-3-carboxylate with MolForge

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Related Compounds

2-ethoxyethyl 2-[(5S,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 95266650
2-ethoxyethyl 2-[(5R,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 95266651
2-ethoxyethyl 2-(7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate
CID 119032165
3-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-7,7,9-trimethyl-1,3-diazaspiro[4.5]decane-2,4-dione;hydrochloride
CID 119633530
N-methoxy-N-methyl-2-(7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide
CID 43010885
N-pentan-3-yl-2-[(5S,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetamide
CID 41012688
ethyl 4-(2-chloroacetyl)thiomorpholine-3-carboxylate
CID 60719108
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-(7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate
CID 46543943
cyclohexylmethyl 2-[(5R,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 29458864
1-[2-(7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]pyrrolidine-3-carboxylic acid
CID 119354071
[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 2-[(5S,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 7630633
[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 2-[(5R,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 7630634

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-4-[2-[(5S,9S)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetyl]thiomorpholine-3-carboxylate?
The IUPAC name of ethyl (3R)-4-[2-[(5S,9S)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetyl]thiomorpholine-3-carboxylate (CID 98690657) is ethyl (3R)-4-[2-[(5S,9S)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetyl]thiomorpholine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-4-[2-[(5S,9S)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetyl]thiomorpholine-3-carboxylate?
The canonical SMILES for ethyl (3R)-4-[2-[(5S,9S)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetyl]thiomorpholine-3-carboxylate is CCOC(=O)[C@@H]1CSCCN1C(=O)CN1C(=O)N[C@]2(C[C@@H](C)CC(C)(C)C2)C1=O.
What is the InChIKey of ethyl (3R)-4-[2-[(5S,9S)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetyl]thiomorpholine-3-carboxylate?
The InChIKey is CHCVUBWZGSGKIK-YRVVQQKDSA-N. The full InChI is InChI=1S/C20H31N3O5S/c1-5-28-16(25)14-11-29-7-6-22(14)15(24)10-23-17(26)20(21-18(23)27)9-13(2)8-19(3,4)12-20/h13-14H,5-12H2,1-4H3,(H,21,27)/t13-,14-,20-/m0/s1.
What are the key properties of ethyl (3R)-4-[2-[(5S,9S)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetyl]thiomorpholine-3-carboxylate?
ethyl (3R)-4-[2-[(5S,9S)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetyl]thiomorpholine-3-carboxylate has a molecular weight of 425.55 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-4-[2-[(5S,9S)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetyl]thiomorpholine-3-carboxylate is sourced from PubChem (CID 98690657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).