methyl (2S)-1-hydroxy-4-[3-[methyl(oxan-4-yl)amino]propanoyloxy]pyrrolidine-2-carboxylate

C15H26N2O6 — CID 174311979

IUPACmethyl (2S)-1-hydroxy-4-[3-[methyl(oxan-4-yl)amino]propanoyloxy]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CC(OC(=O)CCN(C)C2CCOCC2)CN1O
InChIInChI=1S/C15H26N2O6/c1-16(11-4-7-22-8-5-11)6-3-14(18)23-12-9-13(15(19)21-2)17(20)10-12/h11-13,20H,3-10H2,1-2H3/t12?,13-/m0/s1
InChIKeyVLYXWCCJYWJUFL-ABLWVSNPSA-N
MW330.38 g/mol
LogP0.04
Rot. Bonds6

About methyl (2S)-1-hydroxy-4-[3-[methyl(oxan-4-yl)amino]propanoyloxy]pyrrolidine-2-carboxylate

methyl (2S)-1-hydroxy-4-[3-[methyl(oxan-4-yl)amino]propanoyloxy]pyrrolidine-2-carboxylate (PubChem CID 174311979) has the molecular formula C15H26N2O6 and a molecular weight of 330.38 g/mol. Its IUPAC name is methyl (2S)-1-hydroxy-4-[3-[methyl(oxan-4-yl)amino]propanoyloxy]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-hydroxy-4-[3-[methyl(oxan-4-yl)amino]propanoyloxy]pyrrolidine-2-carboxylate
PubChem CID174311979
Molecular FormulaC15H26N2O6
Molecular Weight330.38 g/mol
Exact Mass330.18
IUPAC Namemethyl (2S)-1-hydroxy-4-[3-[methyl(oxan-4-yl)amino]propanoyloxy]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CC(OC(=O)CCN(C)C2CCOCC2)CN1O
InChIInChI=1S/C15H26N2O6/c1-16(11-4-7-22-8-5-11)6-3-14(18)23-12-9-13(15(19)21-2)17(20)10-12/h11-13,20H,3-10H2,1-2H3/t12?,13-/m0/s1
InChIKeyVLYXWCCJYWJUFL-ABLWVSNPSA-N
XLogP0.04
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 50.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

methyl (2S,4S)-4-[3-(azepan-1-yl)propanoyloxy]-1-hydroxypyrrolidine-2-carboxylate
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hydrazinyl 3-[methyl(oxolan-3-yl)amino]propanoate
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2-methyl-N-[2-[methyl(oxan-4-yl)amino]ethyl]propanamide
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methyl 3-[methyl(1-oxaspiro[5.5]undecan-4-yl)amino]propanoate
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(2R)-5-methoxy-2-[[methyl(oxan-4-yl)carbamoyl]amino]-5-oxopentanoic acid
CID 107826352
2-(methylamino)-4-[methyl(oxan-4-yl)amino]butanoic acid
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ethanol;N-methyl-N-(3-methylbutyl)oxan-4-amine
CID 144600556
ethyl 2-[methyl(oxan-4-yl)amino]acetate
CID 43611424
methyl 2-acetamido-3-[methyl(oxan-4-yl)amino]propanoate
CID 65444239
methyl 4-[(4-aminocyclohexyl)-methylamino]butanoate;dihydrochloride
CID 70135287
methyl 4-(dimethylamino)-4-(oxan-4-yl)butanoate
CID 116910321

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-hydroxy-4-[3-[methyl(oxan-4-yl)amino]propanoyloxy]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-hydroxy-4-[3-[methyl(oxan-4-yl)amino]propanoyloxy]pyrrolidine-2-carboxylate (CID 174311979) is methyl (2S)-1-hydroxy-4-[3-[methyl(oxan-4-yl)amino]propanoyloxy]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-hydroxy-4-[3-[methyl(oxan-4-yl)amino]propanoyloxy]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-hydroxy-4-[3-[methyl(oxan-4-yl)amino]propanoyloxy]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1CC(OC(=O)CCN(C)C2CCOCC2)CN1O.
What is the InChIKey of methyl (2S)-1-hydroxy-4-[3-[methyl(oxan-4-yl)amino]propanoyloxy]pyrrolidine-2-carboxylate?
The InChIKey is VLYXWCCJYWJUFL-ABLWVSNPSA-N. The full InChI is InChI=1S/C15H26N2O6/c1-16(11-4-7-22-8-5-11)6-3-14(18)23-12-9-13(15(19)21-2)17(20)10-12/h11-13,20H,3-10H2,1-2H3/t12?,13-/m0/s1.
What are the key properties of methyl (2S)-1-hydroxy-4-[3-[methyl(oxan-4-yl)amino]propanoyloxy]pyrrolidine-2-carboxylate?
methyl (2S)-1-hydroxy-4-[3-[methyl(oxan-4-yl)amino]propanoyloxy]pyrrolidine-2-carboxylate has a molecular weight of 330.38 g/mol, XLogP of 0.04, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-hydroxy-4-[3-[methyl(oxan-4-yl)amino]propanoyloxy]pyrrolidine-2-carboxylate is sourced from PubChem (CID 174311979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).