methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(3-methyloxetan-3-yl)propanoate

C18H31NO7 — CID 162406313

IUPACmethyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(3-methyloxetan-3-yl)propanoate
SMILESCOC(=O)C(CC1(C)COC1)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C18H31NO7/c1-16(2,3)25-14(21)19(15(22)26-17(4,5)6)12(13(20)23-8)9-18(7)10-24-11-18/h12H,9-11H2,1-8H3
InChIKeyOLUSVKQQGNZSHV-UHFFFAOYSA-N
MW373.45 g/mol
LogP3.13
Rot. Bonds4

About methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(3-methyloxetan-3-yl)propanoate

methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(3-methyloxetan-3-yl)propanoate (PubChem CID 162406313) has the molecular formula C18H31NO7 and a molecular weight of 373.45 g/mol. Its IUPAC name is methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(3-methyloxetan-3-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(3-methyloxetan-3-yl)propanoate
PubChem CID162406313
Molecular FormulaC18H31NO7
Molecular Weight373.45 g/mol
Exact Mass373.21
IUPAC Namemethyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(3-methyloxetan-3-yl)propanoate
SMILESCOC(=O)C(CC1(C)COC1)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C18H31NO7/c1-16(2,3)25-14(21)19(15(22)26-17(4,5)6)12(13(20)23-8)9-18(7)10-24-11-18/h12H,9-11H2,1-8H3
InChIKeyOLUSVKQQGNZSHV-UHFFFAOYSA-N
XLogP3.13
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(3-methyloxetan-3-yl)propanoate?
The IUPAC name of methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(3-methyloxetan-3-yl)propanoate (CID 162406313) is methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(3-methyloxetan-3-yl)propanoate.
What is the SMILES notation for methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(3-methyloxetan-3-yl)propanoate?
The canonical SMILES for methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(3-methyloxetan-3-yl)propanoate is COC(=O)C(CC1(C)COC1)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(3-methyloxetan-3-yl)propanoate?
The InChIKey is OLUSVKQQGNZSHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO7/c1-16(2,3)25-14(21)19(15(22)26-17(4,5)6)12(13(20)23-8)9-18(7)10-24-11-18/h12H,9-11H2,1-8H3.
What are the key properties of methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(3-methyloxetan-3-yl)propanoate?
methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(3-methyloxetan-3-yl)propanoate has a molecular weight of 373.45 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(3-methyloxetan-3-yl)propanoate is sourced from PubChem (CID 162406313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).