methyl (3S,4S)-1-(1,4-dioxaspiro[4.5]decan-3-ylmethylcarbamoyl)-4-methylpyrrolidine-3-carboxylate

C17H28N2O5 — CID 154755297

IUPACmethyl (3S,4S)-1-(1,4-dioxaspiro[4.5]decan-3-ylmethylcarbamoyl)-4-methylpyrrolidine-3-carboxylate
SMILESCOC(=O)[C@@H]1CN(C(=O)NCC2COC3(CCCCC3)O2)C[C@H]1C
InChIInChI=1S/C17H28N2O5/c1-12-9-19(10-14(12)15(20)22-2)16(21)18-8-13-11-23-17(24-13)6-4-3-5-7-17/h12-14H,3-11H2,1-2H3,(H,18,21)/t12-,13?,14-/m1/s1
InChIKeyDWOCBNYSVMRYFJ-WYAMFQBQSA-N
MW340.42 g/mol
LogP1.51
Rot. Bonds3

About methyl (3S,4S)-1-(1,4-dioxaspiro[4.5]decan-3-ylmethylcarbamoyl)-4-methylpyrrolidine-3-carboxylate

methyl (3S,4S)-1-(1,4-dioxaspiro[4.5]decan-3-ylmethylcarbamoyl)-4-methylpyrrolidine-3-carboxylate (PubChem CID 154755297) has the molecular formula C17H28N2O5 and a molecular weight of 340.42 g/mol. Its IUPAC name is methyl (3S,4S)-1-(1,4-dioxaspiro[4.5]decan-3-ylmethylcarbamoyl)-4-methylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4S)-1-(1,4-dioxaspiro[4.5]decan-3-ylmethylcarbamoyl)-4-methylpyrrolidine-3-carboxylate
PubChem CID154755297
Molecular FormulaC17H28N2O5
Molecular Weight340.42 g/mol
Exact Mass340.20
IUPAC Namemethyl (3S,4S)-1-(1,4-dioxaspiro[4.5]decan-3-ylmethylcarbamoyl)-4-methylpyrrolidine-3-carboxylate
SMILESCOC(=O)[C@@H]1CN(C(=O)NCC2COC3(CCCCC3)O2)C[C@H]1C
InChIInChI=1S/C17H28N2O5/c1-12-9-19(10-14(12)15(20)22-2)16(21)18-8-13-11-23-17(24-13)6-4-3-5-7-17/h12-14H,3-11H2,1-2H3,(H,18,21)/t12-,13?,14-/m1/s1
InChIKeyDWOCBNYSVMRYFJ-WYAMFQBQSA-N
XLogP1.51
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (3S,4S)-1-(1,4-dioxaspiro[4.5]decan-3-ylmethylcarbamoyl)-4-methylpyrrolidine-3-carboxylate?
The IUPAC name of methyl (3S,4S)-1-(1,4-dioxaspiro[4.5]decan-3-ylmethylcarbamoyl)-4-methylpyrrolidine-3-carboxylate (CID 154755297) is methyl (3S,4S)-1-(1,4-dioxaspiro[4.5]decan-3-ylmethylcarbamoyl)-4-methylpyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (3S,4S)-1-(1,4-dioxaspiro[4.5]decan-3-ylmethylcarbamoyl)-4-methylpyrrolidine-3-carboxylate?
The canonical SMILES for methyl (3S,4S)-1-(1,4-dioxaspiro[4.5]decan-3-ylmethylcarbamoyl)-4-methylpyrrolidine-3-carboxylate is COC(=O)[C@@H]1CN(C(=O)NCC2COC3(CCCCC3)O2)C[C@H]1C.
What is the InChIKey of methyl (3S,4S)-1-(1,4-dioxaspiro[4.5]decan-3-ylmethylcarbamoyl)-4-methylpyrrolidine-3-carboxylate?
The InChIKey is DWOCBNYSVMRYFJ-WYAMFQBQSA-N. The full InChI is InChI=1S/C17H28N2O5/c1-12-9-19(10-14(12)15(20)22-2)16(21)18-8-13-11-23-17(24-13)6-4-3-5-7-17/h12-14H,3-11H2,1-2H3,(H,18,21)/t12-,13?,14-/m1/s1.
What are the key properties of methyl (3S,4S)-1-(1,4-dioxaspiro[4.5]decan-3-ylmethylcarbamoyl)-4-methylpyrrolidine-3-carboxylate?
methyl (3S,4S)-1-(1,4-dioxaspiro[4.5]decan-3-ylmethylcarbamoyl)-4-methylpyrrolidine-3-carboxylate has a molecular weight of 340.42 g/mol, XLogP of 1.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4S)-1-(1,4-dioxaspiro[4.5]decan-3-ylmethylcarbamoyl)-4-methylpyrrolidine-3-carboxylate is sourced from PubChem (CID 154755297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).