benzyl (2S)-2-[1,9-diazaspiro[4.5]decane-1-carbonyl(methyl)amino]-3-methylbutanoate

C22H33N3O3 — CID 177219790

IUPACbenzyl (2S)-2-[1,9-diazaspiro[4.5]decane-1-carbonyl(methyl)amino]-3-methylbutanoate
SMILESCC(C)[C@@H](C(=O)OCc1ccccc1)N(C)C(=O)N1CCCC12CCCNC2
InChIInChI=1S/C22H33N3O3/c1-17(2)19(20(26)28-15-18-9-5-4-6-10-18)24(3)21(27)25-14-8-12-22(25)11-7-13-23-16-22/h4-6,9-10,17,19,23H,7-8,11-16H2,1-3H3/t19-,22?/m0/s1
InChIKeyVNIYPRRHFGQNNP-YDNXMHBPSA-N
MW387.52 g/mol
LogP3.02
Rot. Bonds5

About benzyl (2S)-2-[1,9-diazaspiro[4.5]decane-1-carbonyl(methyl)amino]-3-methylbutanoate

benzyl (2S)-2-[1,9-diazaspiro[4.5]decane-1-carbonyl(methyl)amino]-3-methylbutanoate (PubChem CID 177219790) has the molecular formula C22H33N3O3 and a molecular weight of 387.52 g/mol. Its IUPAC name is benzyl (2S)-2-[1,9-diazaspiro[4.5]decane-1-carbonyl(methyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[1,9-diazaspiro[4.5]decane-1-carbonyl(methyl)amino]-3-methylbutanoate
PubChem CID177219790
Molecular FormulaC22H33N3O3
Molecular Weight387.52 g/mol
Exact Mass387.25
IUPAC Namebenzyl (2S)-2-[1,9-diazaspiro[4.5]decane-1-carbonyl(methyl)amino]-3-methylbutanoate
SMILESCC(C)[C@@H](C(=O)OCc1ccccc1)N(C)C(=O)N1CCCC12CCCNC2
InChIInChI=1S/C22H33N3O3/c1-17(2)19(20(26)28-15-18-9-5-4-6-10-18)24(3)21(27)25-14-8-12-22(25)11-7-13-23-16-22/h4-6,9-10,17,19,23H,7-8,11-16H2,1-3H3/t19-,22?/m0/s1
InChIKeyVNIYPRRHFGQNNP-YDNXMHBPSA-N
XLogP3.02
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.52
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze benzyl (2S)-2-[1,9-diazaspiro[4.5]decane-1-carbonyl(methyl)amino]-3-methylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl 4,7-diazaspiro[2.5]octane-4-carboxylate;hydrochloride
CID 78357894
benzyl 2-propan-2-yl-2,5-diazaspiro[3.4]octane-5-carboxylate
CID 126752953
benzyl 3-(2,2-dimethylpiperazin-1-yl)-2-methylpropanoate
CID 106484437
benzyl (2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
CID 122715456
benzyl (2S)-2-[[6-[benzyl(methyl)amino]-2-azaspiro[3.3]heptane-2-carbonyl]-methylamino]-3-methylbutanoate
CID 178019991
(3R)-3-(2-oxo-2-phenylmethoxyethyl)piperidine-3-carboxylic acid
CID 124673479
benzyl (2S)-3-methyl-2-[methyl-(2-pyridin-3-ylazetidine-1-carbonyl)amino]butanoate
CID 177220014
benzyl N-[[2-[(3R)-3-benzylpiperidin-3-yl]-2-oxoethyl]-methylamino]-N-methylcarbamate
CID 171480790
benzyl (2S)-2-(dibenzylamino)-3-methylbutanoate
CID 11280665
3-O'-benzyl 3-O-ethyl piperidine-3,3-dicarboxylate
CID 22078511
(2,5-dihydroxypyrrol-1-yl) (2S)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]butanoate
CID 54010967
benzyl (2S)-3-methyl-2-(2-oxo-1,5-diazocan-1-yl)butanoate
CID 170063561

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[1,9-diazaspiro[4.5]decane-1-carbonyl(methyl)amino]-3-methylbutanoate?
The IUPAC name of benzyl (2S)-2-[1,9-diazaspiro[4.5]decane-1-carbonyl(methyl)amino]-3-methylbutanoate (CID 177219790) is benzyl (2S)-2-[1,9-diazaspiro[4.5]decane-1-carbonyl(methyl)amino]-3-methylbutanoate.
What is the SMILES notation for benzyl (2S)-2-[1,9-diazaspiro[4.5]decane-1-carbonyl(methyl)amino]-3-methylbutanoate?
The canonical SMILES for benzyl (2S)-2-[1,9-diazaspiro[4.5]decane-1-carbonyl(methyl)amino]-3-methylbutanoate is CC(C)[C@@H](C(=O)OCc1ccccc1)N(C)C(=O)N1CCCC12CCCNC2.
What is the InChIKey of benzyl (2S)-2-[1,9-diazaspiro[4.5]decane-1-carbonyl(methyl)amino]-3-methylbutanoate?
The InChIKey is VNIYPRRHFGQNNP-YDNXMHBPSA-N. The full InChI is InChI=1S/C22H33N3O3/c1-17(2)19(20(26)28-15-18-9-5-4-6-10-18)24(3)21(27)25-14-8-12-22(25)11-7-13-23-16-22/h4-6,9-10,17,19,23H,7-8,11-16H2,1-3H3/t19-,22?/m0/s1.
What are the key properties of benzyl (2S)-2-[1,9-diazaspiro[4.5]decane-1-carbonyl(methyl)amino]-3-methylbutanoate?
benzyl (2S)-2-[1,9-diazaspiro[4.5]decane-1-carbonyl(methyl)amino]-3-methylbutanoate has a molecular weight of 387.52 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[1,9-diazaspiro[4.5]decane-1-carbonyl(methyl)amino]-3-methylbutanoate is sourced from PubChem (CID 177219790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).