butyl (6S)-2-[2-(1H-imidazol-5-yl)ethyl]-3-oxo-2,8-diazaspiro[5.5]undecane-8-carboxylate

C19H30N4O3 — CID 96573403

IUPACbutyl (6S)-2-[2-(1H-imidazol-5-yl)ethyl]-3-oxo-2,8-diazaspiro[5.5]undecane-8-carboxylate
SMILESCCCCOC(=O)N1CCC[C@@]2(CCC(=O)N(CCc3cnc[nH]3)C2)C1
InChIInChI=1S/C19H30N4O3/c1-2-3-11-26-18(25)23-9-4-7-19(14-23)8-5-17(24)22(13-19)10-6-16-12-20-15-21-16/h12,15H,2-11,13-14H2,1H3,(H,20,21)/t19-/m0/s1
InChIKeyRNZTVOXFLQTFKD-IBGZPJMESA-N
MW362.47 g/mol
LogP2.59
Rot. Bonds6

About butyl (6S)-2-[2-(1H-imidazol-5-yl)ethyl]-3-oxo-2,8-diazaspiro[5.5]undecane-8-carboxylate

butyl (6S)-2-[2-(1H-imidazol-5-yl)ethyl]-3-oxo-2,8-diazaspiro[5.5]undecane-8-carboxylate (PubChem CID 96573403) has the molecular formula C19H30N4O3 and a molecular weight of 362.47 g/mol. Its IUPAC name is butyl (6S)-2-[2-(1H-imidazol-5-yl)ethyl]-3-oxo-2,8-diazaspiro[5.5]undecane-8-carboxylate.

Molecular Properties

Compound Namebutyl (6S)-2-[2-(1H-imidazol-5-yl)ethyl]-3-oxo-2,8-diazaspiro[5.5]undecane-8-carboxylate
PubChem CID96573403
Molecular FormulaC19H30N4O3
Molecular Weight362.47 g/mol
Exact Mass362.23
IUPAC Namebutyl (6S)-2-[2-(1H-imidazol-5-yl)ethyl]-3-oxo-2,8-diazaspiro[5.5]undecane-8-carboxylate
SMILESCCCCOC(=O)N1CCC[C@@]2(CCC(=O)N(CCc3cnc[nH]3)C2)C1
InChIInChI=1S/C19H30N4O3/c1-2-3-11-26-18(25)23-9-4-7-19(14-23)8-5-17(24)22(13-19)10-6-16-12-20-15-21-16/h12,15H,2-11,13-14H2,1H3,(H,20,21)/t19-/m0/s1
InChIKeyRNZTVOXFLQTFKD-IBGZPJMESA-N
XLogP2.59
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(6R)-2-[2-(1H-imidazol-5-yl)ethyl]-8-(pyridine-4-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 96581260
(6S)-8-(2-cyclopentylacetyl)-2-[2-(1H-imidazol-5-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
CID 97113570
(6R)-2-[2-(1H-imidazol-5-yl)ethyl]-8-(5-methylpyrazine-2-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 97122235
8-(2,5-dimethylfuran-3-carbonyl)-2-[2-(1H-imidazol-5-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
CID 72859833
(6R)-8-(2,5-dimethylfuran-3-carbonyl)-2-[2-(1H-imidazol-5-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
CID 97118568
8-[2-(5-aminotetrazol-1-yl)acetyl]-2-[2-(1H-imidazol-5-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
CID 72850681
8-(4-fluorobenzoyl)-2-[2-(1H-imidazol-5-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
CID 72847294
(6S)-2-[2-(1H-imidazol-5-yl)ethyl]-8-(6-oxo-1H-pyrazine-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 97113026
(6S)-8-(3-ethyl-1,2-oxazole-5-carbonyl)-2-[2-(1H-imidazol-5-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
CID 97109967
(6R)-2-[2-(1H-imidazol-5-yl)ethyl]-8-(pyrazine-2-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 96579307
2-[(6S)-2-[2-(1H-imidazol-5-yl)ethyl]-3-oxo-2,8-diazaspiro[5.5]undecan-8-yl]acetic acid
CID 96573844
(6S)-8-(furan-3-carbonyl)-2-[2-(1H-imidazol-5-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
CID 96574913

Frequently Asked Questions

What is the IUPAC name of butyl (6S)-2-[2-(1H-imidazol-5-yl)ethyl]-3-oxo-2,8-diazaspiro[5.5]undecane-8-carboxylate?
The IUPAC name of butyl (6S)-2-[2-(1H-imidazol-5-yl)ethyl]-3-oxo-2,8-diazaspiro[5.5]undecane-8-carboxylate (CID 96573403) is butyl (6S)-2-[2-(1H-imidazol-5-yl)ethyl]-3-oxo-2,8-diazaspiro[5.5]undecane-8-carboxylate.
What is the SMILES notation for butyl (6S)-2-[2-(1H-imidazol-5-yl)ethyl]-3-oxo-2,8-diazaspiro[5.5]undecane-8-carboxylate?
The canonical SMILES for butyl (6S)-2-[2-(1H-imidazol-5-yl)ethyl]-3-oxo-2,8-diazaspiro[5.5]undecane-8-carboxylate is CCCCOC(=O)N1CCC[C@@]2(CCC(=O)N(CCc3cnc[nH]3)C2)C1.
What is the InChIKey of butyl (6S)-2-[2-(1H-imidazol-5-yl)ethyl]-3-oxo-2,8-diazaspiro[5.5]undecane-8-carboxylate?
The InChIKey is RNZTVOXFLQTFKD-IBGZPJMESA-N. The full InChI is InChI=1S/C19H30N4O3/c1-2-3-11-26-18(25)23-9-4-7-19(14-23)8-5-17(24)22(13-19)10-6-16-12-20-15-21-16/h12,15H,2-11,13-14H2,1H3,(H,20,21)/t19-/m0/s1.
What are the key properties of butyl (6S)-2-[2-(1H-imidazol-5-yl)ethyl]-3-oxo-2,8-diazaspiro[5.5]undecane-8-carboxylate?
butyl (6S)-2-[2-(1H-imidazol-5-yl)ethyl]-3-oxo-2,8-diazaspiro[5.5]undecane-8-carboxylate has a molecular weight of 362.47 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (6S)-2-[2-(1H-imidazol-5-yl)ethyl]-3-oxo-2,8-diazaspiro[5.5]undecane-8-carboxylate is sourced from PubChem (CID 96573403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).