ethyl (2S)-2-[(7-methyl-12-oxo-3,7,11-triazaspiro[5.6]dodecane-3-carbonyl)amino]propanoate

C16H28N4O4 — CID 95219186

IUPACethyl (2S)-2-[(7-methyl-12-oxo-3,7,11-triazaspiro[5.6]dodecane-3-carbonyl)amino]propanoate
SMILESCCOC(=O)[C@H](C)NC(=O)N1CCC2(CC1)C(=O)NCCCN2C
InChIInChI=1S/C16H28N4O4/c1-4-24-13(21)12(2)18-15(23)20-10-6-16(7-11-20)14(22)17-8-5-9-19(16)3/h12H,4-11H2,1-3H3,(H,17,22)(H,18,23)/t12-/m0/s1
InChIKeyRSVHTFBCBDITCP-LBPRGKRZSA-N
MW340.42 g/mol
LogP-0.07
Rot. Bonds3

About ethyl (2S)-2-[(7-methyl-12-oxo-3,7,11-triazaspiro[5.6]dodecane-3-carbonyl)amino]propanoate

ethyl (2S)-2-[(7-methyl-12-oxo-3,7,11-triazaspiro[5.6]dodecane-3-carbonyl)amino]propanoate (PubChem CID 95219186) has the molecular formula C16H28N4O4 and a molecular weight of 340.42 g/mol. Its IUPAC name is ethyl (2S)-2-[(7-methyl-12-oxo-3,7,11-triazaspiro[5.6]dodecane-3-carbonyl)amino]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[(7-methyl-12-oxo-3,7,11-triazaspiro[5.6]dodecane-3-carbonyl)amino]propanoate
PubChem CID95219186
Molecular FormulaC16H28N4O4
Molecular Weight340.42 g/mol
Exact Mass340.21
IUPAC Nameethyl (2S)-2-[(7-methyl-12-oxo-3,7,11-triazaspiro[5.6]dodecane-3-carbonyl)amino]propanoate
SMILESCCOC(=O)[C@H](C)NC(=O)N1CCC2(CC1)C(=O)NCCCN2C
InChIInChI=1S/C16H28N4O4/c1-4-24-13(21)12(2)18-15(23)20-10-6-16(7-11-20)14(22)17-8-5-9-19(16)3/h12H,4-11H2,1-3H3,(H,17,22)(H,18,23)/t12-/m0/s1
InChIKeyRSVHTFBCBDITCP-LBPRGKRZSA-N
XLogP-0.07
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 5-0.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl (2S)-2-[(7-methyl-12-oxo-3,7,11-triazaspiro[5.6]dodecane-3-carbonyl)amino]propanoate with MolForge

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Related Compounds

ethyl (2S)-2-[(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane-9-carbonyl)amino]propanoate
CID 95195401
N-[2-(1H-imidazol-5-yl)ethyl]-7-methyl-12-oxo-3,7,11-triazaspiro[5.6]dodecane-3-carboxamide
CID 119064340
3-(2,5-dimethylfuran-3-carbonyl)-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one
CID 86285979
1-[(1-ethoxy-1-oxopropan-2-yl)carbamoyl]-3-ethylpiperidine-3-carboxylic acid
CID 63136901
3-[2-(2,5-dimethoxyphenyl)acetyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one
CID 56743458
7-methyl-3-[4-(tetrazol-1-yl)butanoyl]-3,7,11-triazaspiro[5.6]dodecan-12-one
CID 119071322
8-(2-aminoacetyl)-4-oxo-N-propan-2-yl-1,3,8-triazaspiro[4.5]decane-1-carboxamide
CID 134788417
9-[2-(azocan-1-yl)acetyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one
CID 56738774
7-methyl-3-(6-methylimidazo[1,2-a]pyridine-2-carbonyl)-3,7,11-triazaspiro[5.6]dodecan-12-one
CID 70708559
4-[3-(7-methyl-12-oxo-3,7,11-triazaspiro[5.6]dodecan-3-yl)propoxy]benzamide
CID 91837813
(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

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[(7-methyl-12-oxo-3,7,11-triazaspiro[5.6]dodecane-3-carbonyl)amino]propanoate?
The IUPAC name of ethyl (2S)-2-[(7-methyl-12-oxo-3,7,11-triazaspiro[5.6]dodecane-3-carbonyl)amino]propanoate (CID 95219186) is ethyl (2S)-2-[(7-methyl-12-oxo-3,7,11-triazaspiro[5.6]dodecane-3-carbonyl)amino]propanoate.
What is the SMILES notation for ethyl (2S)-2-[(7-methyl-12-oxo-3,7,11-triazaspiro[5.6]dodecane-3-carbonyl)amino]propanoate?
The canonical SMILES for ethyl (2S)-2-[(7-methyl-12-oxo-3,7,11-triazaspiro[5.6]dodecane-3-carbonyl)amino]propanoate is CCOC(=O)[C@H](C)NC(=O)N1CCC2(CC1)C(=O)NCCCN2C.
What is the InChIKey of ethyl (2S)-2-[(7-methyl-12-oxo-3,7,11-triazaspiro[5.6]dodecane-3-carbonyl)amino]propanoate?
The InChIKey is RSVHTFBCBDITCP-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H28N4O4/c1-4-24-13(21)12(2)18-15(23)20-10-6-16(7-11-20)14(22)17-8-5-9-19(16)3/h12H,4-11H2,1-3H3,(H,17,22)(H,18,23)/t12-/m0/s1.
What are the key properties of ethyl (2S)-2-[(7-methyl-12-oxo-3,7,11-triazaspiro[5.6]dodecane-3-carbonyl)amino]propanoate?
ethyl (2S)-2-[(7-methyl-12-oxo-3,7,11-triazaspiro[5.6]dodecane-3-carbonyl)amino]propanoate has a molecular weight of 340.42 g/mol, XLogP of -0.07, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[(7-methyl-12-oxo-3,7,11-triazaspiro[5.6]dodecane-3-carbonyl)amino]propanoate is sourced from PubChem (CID 95219186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).