methyl (8S)-7-[[(2R)-2-(methoxycarbonylamino)-3-methylbutoxy]methyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate

C16H28N2O7 — CID 144506669

IUPACmethyl (8S)-7-[[(2R)-2-(methoxycarbonylamino)-3-methylbutoxy]methyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate
SMILESCOC(=O)N[C@@H](COCN1CC2(C[C@H]1C(=O)OC)OCCO2)C(C)C
InChIInChI=1S/C16H28N2O7/c1-11(2)12(17-15(20)22-4)8-23-10-18-9-16(24-5-6-25-16)7-13(18)14(19)21-3/h11-13H,5-10H2,1-4H3,(H,17,20)/t12-,13-/m0/s1
InChIKeyIBWHHELDZCSWAB-STQMWFEESA-N
MW360.41 g/mol
LogP0.33
Rot. Bonds7

About methyl (8S)-7-[[(2R)-2-(methoxycarbonylamino)-3-methylbutoxy]methyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate

methyl (8S)-7-[[(2R)-2-(methoxycarbonylamino)-3-methylbutoxy]methyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate (PubChem CID 144506669) has the molecular formula C16H28N2O7 and a molecular weight of 360.41 g/mol. Its IUPAC name is methyl (8S)-7-[[(2R)-2-(methoxycarbonylamino)-3-methylbutoxy]methyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate.

Molecular Properties

Compound Namemethyl (8S)-7-[[(2R)-2-(methoxycarbonylamino)-3-methylbutoxy]methyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate
PubChem CID144506669
Molecular FormulaC16H28N2O7
Molecular Weight360.41 g/mol
Exact Mass360.19
IUPAC Namemethyl (8S)-7-[[(2R)-2-(methoxycarbonylamino)-3-methylbutoxy]methyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate
SMILESCOC(=O)N[C@@H](COCN1CC2(C[C@H]1C(=O)OC)OCCO2)C(C)C
InChIInChI=1S/C16H28N2O7/c1-11(2)12(17-15(20)22-4)8-23-10-18-9-16(24-5-6-25-16)7-13(18)14(19)21-3/h11-13H,5-10H2,1-4H3,(H,17,20)/t12-,13-/m0/s1
InChIKeyIBWHHELDZCSWAB-STQMWFEESA-N
XLogP0.33
TPSA95.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl (8S)-7-[[(2R)-2-(methoxycarbonylamino)-3-methylbutoxy]methyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate?
The IUPAC name of methyl (8S)-7-[[(2R)-2-(methoxycarbonylamino)-3-methylbutoxy]methyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate (CID 144506669) is methyl (8S)-7-[[(2R)-2-(methoxycarbonylamino)-3-methylbutoxy]methyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate.
What is the SMILES notation for methyl (8S)-7-[[(2R)-2-(methoxycarbonylamino)-3-methylbutoxy]methyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate?
The canonical SMILES for methyl (8S)-7-[[(2R)-2-(methoxycarbonylamino)-3-methylbutoxy]methyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate is COC(=O)N[C@@H](COCN1CC2(C[C@H]1C(=O)OC)OCCO2)C(C)C.
What is the InChIKey of methyl (8S)-7-[[(2R)-2-(methoxycarbonylamino)-3-methylbutoxy]methyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate?
The InChIKey is IBWHHELDZCSWAB-STQMWFEESA-N. The full InChI is InChI=1S/C16H28N2O7/c1-11(2)12(17-15(20)22-4)8-23-10-18-9-16(24-5-6-25-16)7-13(18)14(19)21-3/h11-13H,5-10H2,1-4H3,(H,17,20)/t12-,13-/m0/s1.
What are the key properties of methyl (8S)-7-[[(2R)-2-(methoxycarbonylamino)-3-methylbutoxy]methyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate?
methyl (8S)-7-[[(2R)-2-(methoxycarbonylamino)-3-methylbutoxy]methyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate has a molecular weight of 360.41 g/mol, XLogP of 0.33, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (8S)-7-[[(2R)-2-(methoxycarbonylamino)-3-methylbutoxy]methyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate is sourced from PubChem (CID 144506669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).