ethyl 4-[[(5S)-2,9-diazaspiro[4.5]decane-2-carbonyl]amino]benzoate

C18H25N3O3 — CID 95221832

IUPACethyl 4-[[(5S)-2,9-diazaspiro[4.5]decane-2-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)N2CC[C@]3(CCCNC3)C2)cc1
InChIInChI=1S/C18H25N3O3/c1-2-24-16(22)14-4-6-15(7-5-14)20-17(23)21-11-9-18(13-21)8-3-10-19-12-18/h4-7,19H,2-3,8-13H2,1H3,(H,20,23)/t18-/m0/s1
InChIKeyDJXIOMUBSWVAFL-SFHVURJKSA-N
MW331.42 g/mol
LogP2.47
Rot. Bonds3

About ethyl 4-[[(5S)-2,9-diazaspiro[4.5]decane-2-carbonyl]amino]benzoate

ethyl 4-[[(5S)-2,9-diazaspiro[4.5]decane-2-carbonyl]amino]benzoate (PubChem CID 95221832) has the molecular formula C18H25N3O3 and a molecular weight of 331.42 g/mol. Its IUPAC name is ethyl 4-[[(5S)-2,9-diazaspiro[4.5]decane-2-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(5S)-2,9-diazaspiro[4.5]decane-2-carbonyl]amino]benzoate
PubChem CID95221832
Molecular FormulaC18H25N3O3
Molecular Weight331.42 g/mol
Exact Mass331.19
IUPAC Nameethyl 4-[[(5S)-2,9-diazaspiro[4.5]decane-2-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)N2CC[C@]3(CCCNC3)C2)cc1
InChIInChI=1S/C18H25N3O3/c1-2-24-16(22)14-4-6-15(7-5-14)20-17(23)21-11-9-18(13-21)8-3-10-19-12-18/h4-7,19H,2-3,8-13H2,1H3,(H,20,23)/t18-/m0/s1
InChIKeyDJXIOMUBSWVAFL-SFHVURJKSA-N
XLogP2.47
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze ethyl 4-[[(5S)-2,9-diazaspiro[4.5]decane-2-carbonyl]amino]benzoate with MolForge

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Related Compounds

ethyl 4-(1,5-dioxa-9-azaspiro[5.5]undecane-9-carbonylamino)benzoate
CID 3364721
ethyl 4-[(3-ethylpyrrolidine-3-carbonyl)amino]benzoate
CID 63141450
ethyl 4-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)benzoate
CID 970289
N-[(3-methylphenyl)methyl]-2,9-diazaspiro[4.5]decane-2-carboxamide
CID 56758247
N-(4-methoxyphenyl)-2,8-diazaspiro[4.5]decane-8-carboxamide
CID 169490460
ethyl 4-[4-[(4-fluorophenyl)carbamoyl]piperazin-1-yl]benzoate
CID 113112811
N-(4-methoxyphenyl)-2,8-diazaspiro[4.5]decane-8-carboxamide;hydrochloride
CID 169490459
tert-butyl 4-[(4-ethoxycarbonylphenyl)carbamoyl]piperazine-1-carboxylate
CID 46743132
ethyl 4-[(4-pentylpiperazine-1-carbonyl)amino]benzoate
CID 17185017
ethyl 4-[[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]amino]benzoate
CID 971488
[(5S)-2,9-diazaspiro[4.5]decan-2-yl]-(2,4,5-trimethylphenyl)methanone
CID 95217985
2,9-diazaspiro[4.5]decan-2-yl-(2,4,5-trimethylphenyl)methanone
CID 56754594

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(5S)-2,9-diazaspiro[4.5]decane-2-carbonyl]amino]benzoate?
The IUPAC name of ethyl 4-[[(5S)-2,9-diazaspiro[4.5]decane-2-carbonyl]amino]benzoate (CID 95221832) is ethyl 4-[[(5S)-2,9-diazaspiro[4.5]decane-2-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[(5S)-2,9-diazaspiro[4.5]decane-2-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[(5S)-2,9-diazaspiro[4.5]decane-2-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)N2CC[C@]3(CCCNC3)C2)cc1.
What is the InChIKey of ethyl 4-[[(5S)-2,9-diazaspiro[4.5]decane-2-carbonyl]amino]benzoate?
The InChIKey is DJXIOMUBSWVAFL-SFHVURJKSA-N. The full InChI is InChI=1S/C18H25N3O3/c1-2-24-16(22)14-4-6-15(7-5-14)20-17(23)21-11-9-18(13-21)8-3-10-19-12-18/h4-7,19H,2-3,8-13H2,1H3,(H,20,23)/t18-/m0/s1.
What are the key properties of ethyl 4-[[(5S)-2,9-diazaspiro[4.5]decane-2-carbonyl]amino]benzoate?
ethyl 4-[[(5S)-2,9-diazaspiro[4.5]decane-2-carbonyl]amino]benzoate has a molecular weight of 331.42 g/mol, XLogP of 2.47, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(5S)-2,9-diazaspiro[4.5]decane-2-carbonyl]amino]benzoate is sourced from PubChem (CID 95221832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).