methyl (2S,4R)-1-[(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)methyl]-4-hydroxypyrrolidine-2-carboxylate

C16H25N3O5 — CID 9237444

IUPACmethyl (2S,4R)-1-[(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)methyl]-4-hydroxypyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](O)CN1CN1C(=O)NC2(CCCCCC2)C1=O
InChIInChI=1S/C16H25N3O5/c1-24-13(21)12-8-11(20)9-18(12)10-19-14(22)16(17-15(19)23)6-4-2-3-5-7-16/h11-12,20H,2-10H2,1H3,(H,17,23)/t11-,12+/m1/s1
InChIKeyUVKGTHPYMNWBEQ-NEPJUHHUSA-N
MW339.39 g/mol
LogP0.20
Rot. Bonds3

About methyl (2S,4R)-1-[(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)methyl]-4-hydroxypyrrolidine-2-carboxylate

methyl (2S,4R)-1-[(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)methyl]-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 9237444) has the molecular formula C16H25N3O5 and a molecular weight of 339.39 g/mol. Its IUPAC name is methyl (2S,4R)-1-[(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)methyl]-4-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-1-[(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)methyl]-4-hydroxypyrrolidine-2-carboxylate
PubChem CID9237444
Molecular FormulaC16H25N3O5
Molecular Weight339.39 g/mol
Exact Mass339.18
IUPAC Namemethyl (2S,4R)-1-[(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)methyl]-4-hydroxypyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](O)CN1CN1C(=O)NC2(CCCCCC2)C1=O
InChIInChI=1S/C16H25N3O5/c1-24-13(21)12-8-11(20)9-18(12)10-19-14(22)16(17-15(19)23)6-4-2-3-5-7-16/h11-12,20H,2-10H2,1H3,(H,17,23)/t11-,12+/m1/s1
InChIKeyUVKGTHPYMNWBEQ-NEPJUHHUSA-N
XLogP0.20
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-1-[(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)methyl]-4-hydroxypyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-1-[(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)methyl]-4-hydroxypyrrolidine-2-carboxylate (CID 9237444) is methyl (2S,4R)-1-[(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)methyl]-4-hydroxypyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-1-[(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)methyl]-4-hydroxypyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-1-[(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)methyl]-4-hydroxypyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@@H](O)CN1CN1C(=O)NC2(CCCCCC2)C1=O.
What is the InChIKey of methyl (2S,4R)-1-[(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)methyl]-4-hydroxypyrrolidine-2-carboxylate?
The InChIKey is UVKGTHPYMNWBEQ-NEPJUHHUSA-N. The full InChI is InChI=1S/C16H25N3O5/c1-24-13(21)12-8-11(20)9-18(12)10-19-14(22)16(17-15(19)23)6-4-2-3-5-7-16/h11-12,20H,2-10H2,1H3,(H,17,23)/t11-,12+/m1/s1.
What are the key properties of methyl (2S,4R)-1-[(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)methyl]-4-hydroxypyrrolidine-2-carboxylate?
methyl (2S,4R)-1-[(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)methyl]-4-hydroxypyrrolidine-2-carboxylate has a molecular weight of 339.39 g/mol, XLogP of 0.20, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-1-[(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)methyl]-4-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 9237444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).