methyl 2-[[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]amino]-5-morpholin-4-ylbenzoate

C18H25N3O5 — CID 120797586

IUPACmethyl 2-[[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]amino]-5-morpholin-4-ylbenzoate
SMILESCOC(=O)c1cc(N2CCOCC2)ccc1NC(=O)[C@@H]1CC[C@H](CN)O1
InChIInChI=1S/C18H25N3O5/c1-24-18(23)14-10-12(21-6-8-25-9-7-21)2-4-15(14)20-17(22)16-5-3-13(11-19)26-16/h2,4,10,13,16H,3,5-9,11,19H2,1H3,(H,20,22)/t13-,16+/m1/s1
InChIKeyVJYDLFLZAZPFFG-CJNGLKHVSA-N
MW363.41 g/mol
LogP0.75
Rot. Bonds5

About methyl 2-[[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]amino]-5-morpholin-4-ylbenzoate

methyl 2-[[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]amino]-5-morpholin-4-ylbenzoate (PubChem CID 120797586) has the molecular formula C18H25N3O5 and a molecular weight of 363.41 g/mol. Its IUPAC name is methyl 2-[[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]amino]-5-morpholin-4-ylbenzoate.

Molecular Properties

Compound Namemethyl 2-[[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]amino]-5-morpholin-4-ylbenzoate
PubChem CID120797586
Molecular FormulaC18H25N3O5
Molecular Weight363.41 g/mol
Exact Mass363.18
IUPAC Namemethyl 2-[[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]amino]-5-morpholin-4-ylbenzoate
SMILESCOC(=O)c1cc(N2CCOCC2)ccc1NC(=O)[C@@H]1CC[C@H](CN)O1
InChIInChI=1S/C18H25N3O5/c1-24-18(23)14-10-12(21-6-8-25-9-7-21)2-4-15(14)20-17(22)16-5-3-13(11-19)26-16/h2,4,10,13,16H,3,5-9,11,19H2,1H3,(H,20,22)/t13-,16+/m1/s1
InChIKeyVJYDLFLZAZPFFG-CJNGLKHVSA-N
XLogP0.75
TPSA103.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]amino]-5-morpholin-4-ylbenzoate?
The IUPAC name of methyl 2-[[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]amino]-5-morpholin-4-ylbenzoate (CID 120797586) is methyl 2-[[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]amino]-5-morpholin-4-ylbenzoate.
What is the SMILES notation for methyl 2-[[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]amino]-5-morpholin-4-ylbenzoate?
The canonical SMILES for methyl 2-[[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]amino]-5-morpholin-4-ylbenzoate is COC(=O)c1cc(N2CCOCC2)ccc1NC(=O)[C@@H]1CC[C@H](CN)O1.
What is the InChIKey of methyl 2-[[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]amino]-5-morpholin-4-ylbenzoate?
The InChIKey is VJYDLFLZAZPFFG-CJNGLKHVSA-N. The full InChI is InChI=1S/C18H25N3O5/c1-24-18(23)14-10-12(21-6-8-25-9-7-21)2-4-15(14)20-17(22)16-5-3-13(11-19)26-16/h2,4,10,13,16H,3,5-9,11,19H2,1H3,(H,20,22)/t13-,16+/m1/s1.
What are the key properties of methyl 2-[[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]amino]-5-morpholin-4-ylbenzoate?
methyl 2-[[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]amino]-5-morpholin-4-ylbenzoate has a molecular weight of 363.41 g/mol, XLogP of 0.75, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]amino]-5-morpholin-4-ylbenzoate is sourced from PubChem (CID 120797586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).