methyl 2-[5-[2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]acetate

C16H26N2O5 — CID 123145399

IUPACmethyl 2-[5-[2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]acetate
SMILESCOC(=O)CC1CC2(CC2)CN1C(=O)C(NC(=O)OC)C(C)C
InChIInChI=1S/C16H26N2O5/c1-10(2)13(17-15(21)23-4)14(20)18-9-16(5-6-16)8-11(18)7-12(19)22-3/h10-11,13H,5-9H2,1-4H3,(H,17,21)
InChIKeyXJVWHBUPWZJGHN-UHFFFAOYSA-N
MW326.39 g/mol
LogP1.31
Rot. Bonds5

About methyl 2-[5-[2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]acetate

methyl 2-[5-[2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]acetate (PubChem CID 123145399) has the molecular formula C16H26N2O5 and a molecular weight of 326.39 g/mol. Its IUPAC name is methyl 2-[5-[2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-[2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]acetate
PubChem CID123145399
Molecular FormulaC16H26N2O5
Molecular Weight326.39 g/mol
Exact Mass326.18
IUPAC Namemethyl 2-[5-[2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]acetate
SMILESCOC(=O)CC1CC2(CC2)CN1C(=O)C(NC(=O)OC)C(C)C
InChIInChI=1S/C16H26N2O5/c1-10(2)13(17-15(21)23-4)14(20)18-9-16(5-6-16)8-11(18)7-12(19)22-3/h10-11,13H,5-9H2,1-4H3,(H,17,21)
InChIKeyXJVWHBUPWZJGHN-UHFFFAOYSA-N
XLogP1.31
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl N-[1-[(6S)-6-(hydroperoxymethyl)-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 134352209
5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptane-6-carboxylic acid
CID 163881829
methyl 2-[6-[(2R)-2-(4-hydroxyphenoxy)propanoyl]-6-azaspiro[3.4]octan-7-yl]acetate
CID 166296448
methyl N-[(2R)-1-[(6S)-6-[5-[4-[4-[2-[(6S)-5-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 91337709
methyl N-[(2S)-1-[6-[5-[4-[4-[2-[5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 66828931
methyl N-[(2S)-3-methyl-1-[(2R)-2-(2-methylpropyl)azetidin-1-yl]-1-oxobutan-2-yl]carbamate
CID 58185514
methyl N-[(2S)-1-[2-(acetamidomethyl)azetidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 90136547
methyl (3S)-2-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-2-azaspiro[4.4]nonane-3-carboxylate
CID 130396900
methyl 2-[1-[2-(carbamoylamino)-3-methylbutanoyl]piperidin-2-yl]acetate
CID 61009967
methyl N-[1-[6-[5-[4-[6-[2-[5-[2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 66620650
methyl N-[1-[6-[5-(4-bromophenyl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 66620752
6-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-2,6-diazaspiro[3.4]octane-7-carboxylic acid
CID 76757085

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]acetate?
The IUPAC name of methyl 2-[5-[2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]acetate (CID 123145399) is methyl 2-[5-[2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]acetate.
What is the SMILES notation for methyl 2-[5-[2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]acetate?
The canonical SMILES for methyl 2-[5-[2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]acetate is COC(=O)CC1CC2(CC2)CN1C(=O)C(NC(=O)OC)C(C)C.
What is the InChIKey of methyl 2-[5-[2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]acetate?
The InChIKey is XJVWHBUPWZJGHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O5/c1-10(2)13(17-15(21)23-4)14(20)18-9-16(5-6-16)8-11(18)7-12(19)22-3/h10-11,13H,5-9H2,1-4H3,(H,17,21).
What are the key properties of methyl 2-[5-[2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]acetate?
methyl 2-[5-[2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]acetate has a molecular weight of 326.39 g/mol, XLogP of 1.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]acetate is sourced from PubChem (CID 123145399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).