methyl N-[1-[(6S)-6-(hydroperoxymethyl)-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C14H24N2O5 — CID 134352209

IUPACmethyl N-[1-[(6S)-6-(hydroperoxymethyl)-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)NC(C(=O)N1CC2(CC2)C[C@H]1COO)C(C)C
InChIInChI=1S/C14H24N2O5/c1-9(2)11(15-13(18)20-3)12(17)16-8-14(4-5-14)6-10(16)7-21-19/h9-11,19H,4-8H2,1-3H3,(H,15,18)/t10-,11?/m0/s1
InChIKeyQQHFQMYZOJXQEY-VUWPPUDQSA-N
MW300.36 g/mol
LogP1.24
Rot. Bonds5

About methyl N-[1-[(6S)-6-(hydroperoxymethyl)-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[(6S)-6-(hydroperoxymethyl)-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 134352209) has the molecular formula C14H24N2O5 and a molecular weight of 300.36 g/mol. Its IUPAC name is methyl N-[1-[(6S)-6-(hydroperoxymethyl)-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-[(6S)-6-(hydroperoxymethyl)-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID134352209
Molecular FormulaC14H24N2O5
Molecular Weight300.36 g/mol
Exact Mass300.17
IUPAC Namemethyl N-[1-[(6S)-6-(hydroperoxymethyl)-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)NC(C(=O)N1CC2(CC2)C[C@H]1COO)C(C)C
InChIInChI=1S/C14H24N2O5/c1-9(2)11(15-13(18)20-3)12(17)16-8-14(4-5-14)6-10(16)7-21-19/h9-11,19H,4-8H2,1-3H3,(H,15,18)/t10-,11?/m0/s1
InChIKeyQQHFQMYZOJXQEY-VUWPPUDQSA-N
XLogP1.24
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[5-[2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]acetate
CID 123145399
5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptane-6-carboxylic acid
CID 163881829
methyl N-[(2S)-3-methyl-1-[(2R)-2-(2-methylpropyl)azetidin-1-yl]-1-oxobutan-2-yl]carbamate
CID 58185514
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-[(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-[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 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
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
(8S)-7-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-methyl-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid
CID 67106735
methyl N-[(2S)-1-[(2S,4S)-4-methoxy-2-pentan-3-ylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 68573958

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[(6S)-6-(hydroperoxymethyl)-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[1-[(6S)-6-(hydroperoxymethyl)-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 134352209) is methyl N-[1-[(6S)-6-(hydroperoxymethyl)-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[1-[(6S)-6-(hydroperoxymethyl)-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[1-[(6S)-6-(hydroperoxymethyl)-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)N1CC2(CC2)C[C@H]1COO)C(C)C.
What is the InChIKey of methyl N-[1-[(6S)-6-(hydroperoxymethyl)-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is QQHFQMYZOJXQEY-VUWPPUDQSA-N. The full InChI is InChI=1S/C14H24N2O5/c1-9(2)11(15-13(18)20-3)12(17)16-8-14(4-5-14)6-10(16)7-21-19/h9-11,19H,4-8H2,1-3H3,(H,15,18)/t10-,11?/m0/s1.
What are the key properties of methyl N-[1-[(6S)-6-(hydroperoxymethyl)-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[1-[(6S)-6-(hydroperoxymethyl)-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 300.36 g/mol, XLogP of 1.24, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-[(6S)-6-(hydroperoxymethyl)-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 134352209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).