ethyl 2-[7-(2-methylbenzoyl)-2,7-diazaspiro[4.5]decan-2-yl]acetate

C20H28N2O3 — CID 56752575

IUPACethyl 2-[7-(2-methylbenzoyl)-2,7-diazaspiro[4.5]decan-2-yl]acetate
SMILESCCOC(=O)CN1CCC2(CCCN(C(=O)c3ccccc3C)C2)C1
InChIInChI=1S/C20H28N2O3/c1-3-25-18(23)13-21-12-10-20(14-21)9-6-11-22(15-20)19(24)17-8-5-4-7-16(17)2/h4-5,7-8H,3,6,9-15H2,1-2H3
InChIKeyBHPNTAUHUIMOFO-UHFFFAOYSA-N
MW344.45 g/mol
LogP2.49
Rot. Bonds4

About ethyl 2-[7-(2-methylbenzoyl)-2,7-diazaspiro[4.5]decan-2-yl]acetate

ethyl 2-[7-(2-methylbenzoyl)-2,7-diazaspiro[4.5]decan-2-yl]acetate (PubChem CID 56752575) has the molecular formula C20H28N2O3 and a molecular weight of 344.45 g/mol. Its IUPAC name is ethyl 2-[7-(2-methylbenzoyl)-2,7-diazaspiro[4.5]decan-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[7-(2-methylbenzoyl)-2,7-diazaspiro[4.5]decan-2-yl]acetate
PubChem CID56752575
Molecular FormulaC20H28N2O3
Molecular Weight344.45 g/mol
Exact Mass344.21
IUPAC Nameethyl 2-[7-(2-methylbenzoyl)-2,7-diazaspiro[4.5]decan-2-yl]acetate
SMILESCCOC(=O)CN1CCC2(CCCN(C(=O)c3ccccc3C)C2)C1
InChIInChI=1S/C20H28N2O3/c1-3-25-18(23)13-21-12-10-20(14-21)9-6-11-22(15-20)19(24)17-8-5-4-7-16(17)2/h4-5,7-8H,3,6,9-15H2,1-2H3
InChIKeyBHPNTAUHUIMOFO-UHFFFAOYSA-N
XLogP2.49
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[(1-ethylimidazol-2-yl)methyl]-2,7-diazaspiro[4.5]decan-7-yl]-(2-methylphenyl)methanone
CID 56755522
ethyl 2-(7-azaspiro[3.5]nonan-7-yl)acetate
CID 71244403
ethyl 4-(2-methylbenzoyl)piperazine-1-carboxylate
CID 969363
ethyl 3-[4-(2-methylbenzoyl)piperazin-1-yl]-3-oxopropanoate
CID 58032917
ethyl (3S)-1-(2-methylbenzoyl)piperidine-3-carboxylate
CID 81345354
azepan-1-yl-(2-methylphenyl)methanone
CID 4616576
1-[(5S)-2-benzyl-2,7-diazaspiro[4.5]decan-7-yl]-2-methoxyethanone
CID 3233949
ethyl (5R)-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-2,7-diazaspiro[4.5]decane-7-carboxylate
CID 95220978
2-ethyl-9-(2-methylbenzoyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72848278
(4-methoxy-2-methylphenyl)-[(5S)-2-methyl-2,7-diazaspiro[4.5]decan-7-yl]methanone
CID 95218279
3-(8-azaspiro[4.5]decan-8-yl)-1-(2-methylphenyl)propan-1-one
CID 63159990
(3-ethoxypiperidin-1-yl)-(2-methylphenyl)methanone
CID 42656402

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[7-(2-methylbenzoyl)-2,7-diazaspiro[4.5]decan-2-yl]acetate?
The IUPAC name of ethyl 2-[7-(2-methylbenzoyl)-2,7-diazaspiro[4.5]decan-2-yl]acetate (CID 56752575) is ethyl 2-[7-(2-methylbenzoyl)-2,7-diazaspiro[4.5]decan-2-yl]acetate.
What is the SMILES notation for ethyl 2-[7-(2-methylbenzoyl)-2,7-diazaspiro[4.5]decan-2-yl]acetate?
The canonical SMILES for ethyl 2-[7-(2-methylbenzoyl)-2,7-diazaspiro[4.5]decan-2-yl]acetate is CCOC(=O)CN1CCC2(CCCN(C(=O)c3ccccc3C)C2)C1.
What is the InChIKey of ethyl 2-[7-(2-methylbenzoyl)-2,7-diazaspiro[4.5]decan-2-yl]acetate?
The InChIKey is BHPNTAUHUIMOFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O3/c1-3-25-18(23)13-21-12-10-20(14-21)9-6-11-22(15-20)19(24)17-8-5-4-7-16(17)2/h4-5,7-8H,3,6,9-15H2,1-2H3.
What are the key properties of ethyl 2-[7-(2-methylbenzoyl)-2,7-diazaspiro[4.5]decan-2-yl]acetate?
ethyl 2-[7-(2-methylbenzoyl)-2,7-diazaspiro[4.5]decan-2-yl]acetate has a molecular weight of 344.45 g/mol, XLogP of 2.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[7-(2-methylbenzoyl)-2,7-diazaspiro[4.5]decan-2-yl]acetate is sourced from PubChem (CID 56752575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).