methyl (3S)-2-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-2-azaspiro[4.4]nonane-3-carboxylate

C17H28N2O6 — CID 130396900

IUPACmethyl (3S)-2-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-2-azaspiro[4.4]nonane-3-carboxylate
SMILESCOC(=O)N[C@H](C(=O)N1CC2(CCCC2)C[C@H]1C(=O)OC)[C@@H](C)OC
InChIInChI=1S/C17H28N2O6/c1-11(23-2)13(18-16(22)25-4)14(20)19-10-17(7-5-6-8-17)9-12(19)15(21)24-3/h11-13H,5-10H2,1-4H3,(H,18,22)/t11-,12+,13+/m1/s1
InChIKeyBWRJPDJJJBEDLQ-AGIUHOORSA-N
MW356.42 g/mol
LogP1.08
Rot. Bonds5

About methyl (3S)-2-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-2-azaspiro[4.4]nonane-3-carboxylate

methyl (3S)-2-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-2-azaspiro[4.4]nonane-3-carboxylate (PubChem CID 130396900) has the molecular formula C17H28N2O6 and a molecular weight of 356.42 g/mol. Its IUPAC name is methyl (3S)-2-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-2-azaspiro[4.4]nonane-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-2-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-2-azaspiro[4.4]nonane-3-carboxylate
PubChem CID130396900
Molecular FormulaC17H28N2O6
Molecular Weight356.42 g/mol
Exact Mass356.19
IUPAC Namemethyl (3S)-2-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-2-azaspiro[4.4]nonane-3-carboxylate
SMILESCOC(=O)N[C@H](C(=O)N1CC2(CCCC2)C[C@H]1C(=O)OC)[C@@H](C)OC
InChIInChI=1S/C17H28N2O6/c1-11(23-2)13(18-16(22)25-4)14(20)19-10-17(7-5-6-8-17)9-12(19)15(21)24-3/h11-13H,5-10H2,1-4H3,(H,18,22)/t11-,12+,13+/m1/s1
InChIKeyBWRJPDJJJBEDLQ-AGIUHOORSA-N
XLogP1.08
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (3S)-2-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-2-azaspiro[4.4]nonane-3-carboxylate with MolForge

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Related Compounds

5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptane-6-carboxylic acid
CID 163881829
methyl N-[(2S,3R)-3-methoxy-1-oxo-1-[(3S)-3-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]-2-azaspiro[4.4]nonan-2-yl]butan-2-yl]carbamate
CID 140809144
methyl N-[(2S,3R)-3-methoxy-1-oxo-1-[(3S)-3-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]-2-azaspiro[4.4]nonan-2-yl]butan-2-yl]carbamate
CID 140809170
methyl N-[(2S,3R)-1-(2-formylpyrrolidin-1-yl)-3-methoxy-1-oxobutan-2-yl]carbamate
CID 155093843
methyl N-[1-[(6S)-6-(hydroperoxymethyl)-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 134352209
methyl 2-[5-[2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]acetate
CID 123145399
methyl N-[(2S)-1-[(3S)-3-[[3-[8-[3-[[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azaspiro[4.4]nonane-3-carbonyl]amino]phenyl]-3,3,7,7-tetramethyl-1,2,5,6-tetrahydro-s-indacen-4-yl]phenyl]carbamoyl]-2-azaspiro[4.4]nonan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 155715801
6-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-2,6-diazaspiro[3.4]octane-7-carboxylic acid
CID 76757085
methyl N-[(2S,3S)-2-methoxy-4-oxopentan-3-yl]carbamate
CID 87502135
methyl (2S)-1-[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate
CID 175132001
methyl (6S)-5-chloro-5-azaspiro[2.4]heptane-6-carboxylate
CID 90201504
methyl N-[(2S,3R)-3-methoxy-1-oxo-1-[(2S)-2-(phenylcarbamoyl)pyrrolidin-1-yl]butan-2-yl]carbamate
CID 118890438

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-2-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-2-azaspiro[4.4]nonane-3-carboxylate?
The IUPAC name of methyl (3S)-2-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-2-azaspiro[4.4]nonane-3-carboxylate (CID 130396900) is methyl (3S)-2-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-2-azaspiro[4.4]nonane-3-carboxylate.
What is the SMILES notation for methyl (3S)-2-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-2-azaspiro[4.4]nonane-3-carboxylate?
The canonical SMILES for methyl (3S)-2-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-2-azaspiro[4.4]nonane-3-carboxylate is COC(=O)N[C@H](C(=O)N1CC2(CCCC2)C[C@H]1C(=O)OC)[C@@H](C)OC.
What is the InChIKey of methyl (3S)-2-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-2-azaspiro[4.4]nonane-3-carboxylate?
The InChIKey is BWRJPDJJJBEDLQ-AGIUHOORSA-N. The full InChI is InChI=1S/C17H28N2O6/c1-11(23-2)13(18-16(22)25-4)14(20)19-10-17(7-5-6-8-17)9-12(19)15(21)24-3/h11-13H,5-10H2,1-4H3,(H,18,22)/t11-,12+,13+/m1/s1.
What are the key properties of methyl (3S)-2-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-2-azaspiro[4.4]nonane-3-carboxylate?
methyl (3S)-2-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-2-azaspiro[4.4]nonane-3-carboxylate has a molecular weight of 356.42 g/mol, XLogP of 1.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-2-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-2-azaspiro[4.4]nonane-3-carboxylate is sourced from PubChem (CID 130396900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).