methyl (2S)-2-[acetyloxymethyl(methoxycarbonyl)amino]-4-morpholin-4-ylbutanoate

C14H24N2O7 — CID 90352965

IUPACmethyl (2S)-2-[acetyloxymethyl(methoxycarbonyl)amino]-4-morpholin-4-ylbutanoate
SMILESCOC(=O)[C@H](CCN1CCOCC1)N(COC(C)=O)C(=O)OC
InChIInChI=1S/C14H24N2O7/c1-11(17)23-10-16(14(19)21-3)12(13(18)20-2)4-5-15-6-8-22-9-7-15/h12H,4-10H2,1-3H3/t12-/m0/s1
InChIKeyMGBJNWSQHUXWFA-LBPRGKRZSA-N
MW332.35 g/mol
LogP-0.16
Rot. Bonds7

About methyl (2S)-2-[acetyloxymethyl(methoxycarbonyl)amino]-4-morpholin-4-ylbutanoate

methyl (2S)-2-[acetyloxymethyl(methoxycarbonyl)amino]-4-morpholin-4-ylbutanoate (PubChem CID 90352965) has the molecular formula C14H24N2O7 and a molecular weight of 332.35 g/mol. Its IUPAC name is methyl (2S)-2-[acetyloxymethyl(methoxycarbonyl)amino]-4-morpholin-4-ylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[acetyloxymethyl(methoxycarbonyl)amino]-4-morpholin-4-ylbutanoate
PubChem CID90352965
Molecular FormulaC14H24N2O7
Molecular Weight332.35 g/mol
Exact Mass332.16
IUPAC Namemethyl (2S)-2-[acetyloxymethyl(methoxycarbonyl)amino]-4-morpholin-4-ylbutanoate
SMILESCOC(=O)[C@H](CCN1CCOCC1)N(COC(C)=O)C(=O)OC
InChIInChI=1S/C14H24N2O7/c1-11(17)23-10-16(14(19)21-3)12(13(18)20-2)4-5-15-6-8-22-9-7-15/h12H,4-10H2,1-3H3/t12-/m0/s1
InChIKeyMGBJNWSQHUXWFA-LBPRGKRZSA-N
XLogP-0.16
TPSA94.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.35
LogP ≤ 5-0.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[acetyloxymethyl(methoxycarbonyl)amino]-4-morpholin-4-ylbutanoate?
The IUPAC name of methyl (2S)-2-[acetyloxymethyl(methoxycarbonyl)amino]-4-morpholin-4-ylbutanoate (CID 90352965) is methyl (2S)-2-[acetyloxymethyl(methoxycarbonyl)amino]-4-morpholin-4-ylbutanoate.
What is the SMILES notation for methyl (2S)-2-[acetyloxymethyl(methoxycarbonyl)amino]-4-morpholin-4-ylbutanoate?
The canonical SMILES for methyl (2S)-2-[acetyloxymethyl(methoxycarbonyl)amino]-4-morpholin-4-ylbutanoate is COC(=O)[C@H](CCN1CCOCC1)N(COC(C)=O)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[acetyloxymethyl(methoxycarbonyl)amino]-4-morpholin-4-ylbutanoate?
The InChIKey is MGBJNWSQHUXWFA-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H24N2O7/c1-11(17)23-10-16(14(19)21-3)12(13(18)20-2)4-5-15-6-8-22-9-7-15/h12H,4-10H2,1-3H3/t12-/m0/s1.
What are the key properties of methyl (2S)-2-[acetyloxymethyl(methoxycarbonyl)amino]-4-morpholin-4-ylbutanoate?
methyl (2S)-2-[acetyloxymethyl(methoxycarbonyl)amino]-4-morpholin-4-ylbutanoate has a molecular weight of 332.35 g/mol, XLogP of -0.16, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[acetyloxymethyl(methoxycarbonyl)amino]-4-morpholin-4-ylbutanoate is sourced from PubChem (CID 90352965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).