ethyl (2S)-2-[(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane-9-carbonyl)amino]propanoate

C16H30N4O3 — CID 95195401

IUPACethyl (2S)-2-[(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane-9-carbonyl)amino]propanoate
SMILESCCOC(=O)[C@H](C)NC(=O)N1CCC2(CC1)CN(C)CCN2C
InChIInChI=1S/C16H30N4O3/c1-5-23-14(21)13(2)17-15(22)20-8-6-16(7-9-20)12-18(3)10-11-19(16)4/h13H,5-12H2,1-4H3,(H,17,22)/t13-/m0/s1
InChIKeyFAXJYTFAVMBZDU-ZDUSSCGKSA-N
MW326.44 g/mol
LogP0.36
Rot. Bonds3

About ethyl (2S)-2-[(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane-9-carbonyl)amino]propanoate

ethyl (2S)-2-[(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane-9-carbonyl)amino]propanoate (PubChem CID 95195401) has the molecular formula C16H30N4O3 and a molecular weight of 326.44 g/mol. Its IUPAC name is ethyl (2S)-2-[(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane-9-carbonyl)amino]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane-9-carbonyl)amino]propanoate
PubChem CID95195401
Molecular FormulaC16H30N4O3
Molecular Weight326.44 g/mol
Exact Mass326.23
IUPAC Nameethyl (2S)-2-[(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane-9-carbonyl)amino]propanoate
SMILESCCOC(=O)[C@H](C)NC(=O)N1CCC2(CC1)CN(C)CCN2C
InChIInChI=1S/C16H30N4O3/c1-5-23-14(21)13(2)17-15(22)20-8-6-16(7-9-20)12-18(3)10-11-19(16)4/h13H,5-12H2,1-4H3,(H,17,22)/t13-/m0/s1
InChIKeyFAXJYTFAVMBZDU-ZDUSSCGKSA-N
XLogP0.36
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl (2S)-2-[(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane-9-carbonyl)amino]propanoate with MolForge

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Related Compounds

ethyl (2S)-2-[(7-methyl-12-oxo-3,7,11-triazaspiro[5.6]dodecane-3-carbonyl)amino]propanoate
CID 95219186
1-[(1-ethoxy-1-oxopropan-2-yl)carbamoyl]-3-ethylpiperidine-3-carboxylic acid
CID 63136901
(3S,4S)-1-[(1-ethoxy-1-oxopropan-2-yl)carbamoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 114085897
1-[(1-ethoxy-1-oxopropan-2-yl)carbamoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 55230725
1-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)-2-pyrrol-1-ylpentan-1-one
CID 56748789
(2S)-2-[(4-ethoxycarbonylpiperazine-1-carbonyl)amino]propanoic acid
CID 28508379
N-[4-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane-9-carbonyl)phenyl]propanamide
CID 56752137
ethyl (2R)-2-[[4-(4-oxothieno[3,2-d]triazin-3-yl)piperidine-1-carbonyl]amino]propanoate
CID 129358033
1-[(1-methoxy-1-oxopropan-2-yl)carbamoyl]-4-methylpiperidine-4-carboxylic acid
CID 63124044
2-[2-[(2S)-butan-2-yl]phenoxy]-1-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)ethanone
CID 95216348
ethyl 2-[(1-methylpiperidin-4-yl)oxycarbonylamino]propanoate
CID 58928695
ethyl 5-[(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)methyl]-2-oxo-1,3-dihydroimidazole-4-carboxylate
CID 56741086

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane-9-carbonyl)amino]propanoate?
The IUPAC name of ethyl (2S)-2-[(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane-9-carbonyl)amino]propanoate (CID 95195401) is ethyl (2S)-2-[(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane-9-carbonyl)amino]propanoate.
What is the SMILES notation for ethyl (2S)-2-[(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane-9-carbonyl)amino]propanoate?
The canonical SMILES for ethyl (2S)-2-[(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane-9-carbonyl)amino]propanoate is CCOC(=O)[C@H](C)NC(=O)N1CCC2(CC1)CN(C)CCN2C.
What is the InChIKey of ethyl (2S)-2-[(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane-9-carbonyl)amino]propanoate?
The InChIKey is FAXJYTFAVMBZDU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H30N4O3/c1-5-23-14(21)13(2)17-15(22)20-8-6-16(7-9-20)12-18(3)10-11-19(16)4/h13H,5-12H2,1-4H3,(H,17,22)/t13-/m0/s1.
What are the key properties of ethyl (2S)-2-[(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane-9-carbonyl)amino]propanoate?
ethyl (2S)-2-[(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane-9-carbonyl)amino]propanoate has a molecular weight of 326.44 g/mol, XLogP of 0.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane-9-carbonyl)amino]propanoate is sourced from PubChem (CID 95195401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).