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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Related Compounds

methyl 3-piperidin-1-ylpropanoate;hydrochloride
CID 22077061
methyl (2S)-1-hydroxy-4-[3-[methyl(oxan-4-yl)amino]propanoyloxy]pyrrolidine-2-carboxylate
CID 174311979
CID 101190614
CID 101190614
methyl 3-[4-(3-pyrrolidin-1-ylpropyl)piperazin-1-yl]propanoate
CID 115537132
methyl 4-(azocan-1-yl)butanoate
CID 43377737
methyl 3-(4-methyl-1,4-diazepan-1-yl)propanoate
CID 25219281
[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-(4-methylpiperazin-1-yl)propanoate
CID 899972
methyl 3-[(3R)-3-pyrrolidin-1-ylpiperidin-1-yl]propanoate
CID 95154053
methyl 3-[(1R,5R)-3-azabicyclo[3.3.1]nonan-3-yl]propanoate
CID 129374649
methyl (2S,4R)-4-[[2-(azocan-1-yl)acetyl]amino]-1-methylpyrrolidine-2-carboxylate
CID 50978782
methyl 4-hydroxy-1-(3-methoxy-3-oxopropyl)pyrrolidine-2-carboxylate
CID 112632826
methyl 3-(4-acetyl-1,4-diazepan-1-yl)propanoate
CID 60699890

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).