methyl (2S,4S)-4-[3-(azepan-1-yl)propanoyloxy]-1-hydroxypyrrolidine-2-carboxylate

C15H26N2O5 — CID 174311739

IUPACmethyl (2S,4S)-4-[3-(azepan-1-yl)propanoyloxy]-1-hydroxypyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](OC(=O)CCN2CCCCCC2)CN1O
InChIInChI=1S/C15H26N2O5/c1-21-15(19)13-10-12(11-17(13)20)22-14(18)6-9-16-7-4-2-3-5-8-16/h12-13,20H,2-11H2,1H3/t12-,13-/m0/s1
InChIKeyMXJLBHVDTOVVBF-STQMWFEESA-N
MW314.38 g/mol
LogP0.80
Rot. Bonds5

About methyl (2S,4S)-4-[3-(azepan-1-yl)propanoyloxy]-1-hydroxypyrrolidine-2-carboxylate

methyl (2S,4S)-4-[3-(azepan-1-yl)propanoyloxy]-1-hydroxypyrrolidine-2-carboxylate (PubChem CID 174311739) has the molecular formula C15H26N2O5 and a molecular weight of 314.38 g/mol. Its IUPAC name is methyl (2S,4S)-4-[3-(azepan-1-yl)propanoyloxy]-1-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S)-4-[3-(azepan-1-yl)propanoyloxy]-1-hydroxypyrrolidine-2-carboxylate
PubChem CID174311739
Molecular FormulaC15H26N2O5
Molecular Weight314.38 g/mol
Exact Mass314.18
IUPAC Namemethyl (2S,4S)-4-[3-(azepan-1-yl)propanoyloxy]-1-hydroxypyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](OC(=O)CCN2CCCCCC2)CN1O
InChIInChI=1S/C15H26N2O5/c1-21-15(19)13-10-12(11-17(13)20)22-14(18)6-9-16-7-4-2-3-5-8-16/h12-13,20H,2-11H2,1H3/t12-,13-/m0/s1
InChIKeyMXJLBHVDTOVVBF-STQMWFEESA-N
XLogP0.80
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S)-4-[3-(azepan-1-yl)propanoyloxy]-1-hydroxypyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4S)-4-[3-(azepan-1-yl)propanoyloxy]-1-hydroxypyrrolidine-2-carboxylate (CID 174311739) is methyl (2S,4S)-4-[3-(azepan-1-yl)propanoyloxy]-1-hydroxypyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4S)-4-[3-(azepan-1-yl)propanoyloxy]-1-hydroxypyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4S)-4-[3-(azepan-1-yl)propanoyloxy]-1-hydroxypyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@H](OC(=O)CCN2CCCCCC2)CN1O.
What is the InChIKey of methyl (2S,4S)-4-[3-(azepan-1-yl)propanoyloxy]-1-hydroxypyrrolidine-2-carboxylate?
The InChIKey is MXJLBHVDTOVVBF-STQMWFEESA-N. The full InChI is InChI=1S/C15H26N2O5/c1-21-15(19)13-10-12(11-17(13)20)22-14(18)6-9-16-7-4-2-3-5-8-16/h12-13,20H,2-11H2,1H3/t12-,13-/m0/s1.
What are the key properties of methyl (2S,4S)-4-[3-(azepan-1-yl)propanoyloxy]-1-hydroxypyrrolidine-2-carboxylate?
methyl (2S,4S)-4-[3-(azepan-1-yl)propanoyloxy]-1-hydroxypyrrolidine-2-carboxylate has a molecular weight of 314.38 g/mol, XLogP of 0.80, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S)-4-[3-(azepan-1-yl)propanoyloxy]-1-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 174311739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).