benzyl (2S)-3-methyl-2-[methyl-(2-pyridin-3-ylazetidine-1-carbonyl)amino]butanoate

C22H27N3O3 — CID 177220014

IUPACbenzyl (2S)-3-methyl-2-[methyl-(2-pyridin-3-ylazetidine-1-carbonyl)amino]butanoate
SMILESCC(C)[C@@H](C(=O)OCc1ccccc1)N(C)C(=O)N1CCC1c1cccnc1
InChIInChI=1S/C22H27N3O3/c1-16(2)20(21(26)28-15-17-8-5-4-6-9-17)24(3)22(27)25-13-11-19(25)18-10-7-12-23-14-18/h4-10,12,14,16,19-20H,11,13,15H2,1-3H3/t19?,20-/m0/s1
InChIKeyYCDFAPYLXKBIPZ-ANYOKISRSA-N
MW381.48 g/mol
LogP3.65
Rot. Bonds6

About benzyl (2S)-3-methyl-2-[methyl-(2-pyridin-3-ylazetidine-1-carbonyl)amino]butanoate

benzyl (2S)-3-methyl-2-[methyl-(2-pyridin-3-ylazetidine-1-carbonyl)amino]butanoate (PubChem CID 177220014) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is benzyl (2S)-3-methyl-2-[methyl-(2-pyridin-3-ylazetidine-1-carbonyl)amino]butanoate.

Molecular Properties

Compound Namebenzyl (2S)-3-methyl-2-[methyl-(2-pyridin-3-ylazetidine-1-carbonyl)amino]butanoate
PubChem CID177220014
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Namebenzyl (2S)-3-methyl-2-[methyl-(2-pyridin-3-ylazetidine-1-carbonyl)amino]butanoate
SMILESCC(C)[C@@H](C(=O)OCc1ccccc1)N(C)C(=O)N1CCC1c1cccnc1
InChIInChI=1S/C22H27N3O3/c1-16(2)20(21(26)28-15-17-8-5-4-6-9-17)24(3)22(27)25-13-11-19(25)18-10-7-12-23-14-18/h4-10,12,14,16,19-20H,11,13,15H2,1-3H3/t19?,20-/m0/s1
InChIKeyYCDFAPYLXKBIPZ-ANYOKISRSA-N
XLogP3.65
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl (2S)-3-methyl-2-[methyl-[(5S)-2-methyl-5-pyridin-3-ylpyrazolidine-1-carbonyl]amino]butanoate
CID 177219689
benzyl (2S)-3-methyl-2-[methyl-[(2R,3R)-3-methyl-2-(pyridin-2-ylmethyl)pyrrolidine-1-carbonyl]amino]butanoate
CID 177219826
benzyl (2S)-2-[[(2S)-2-[hydroxy(pyridin-2-yl)methyl]pyrrolidine-1-carbonyl]-methylamino]-3-methylbutanoate
CID 177219613
benzyl (2S)-2-[[(2R)-2-[difluoro(pyridin-2-yl)methyl]pyrrolidine-1-carbonyl]-methylamino]-3-methylbutanoate
CID 177219739
4-oxo-4-(2-pyridin-3-ylpiperidin-1-yl)butanoic acid;hydrochloride
CID 52993705
benzyl 2-[(1S)-1-methoxyethyl]-6-pyridin-3-ylpiperazine-1-carboxylate
CID 175291873
2-pyridin-3-ylpiperidine-1-carboxylic acid
CID 67067085
benzyl (2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
CID 122715456
4-hydroxy-1-(2-pyridin-3-ylpyrrolidin-1-yl)pentan-1-one
CID 14233094
benzyl (2S)-2-[[6-[benzyl(methyl)amino]-2-azaspiro[3.3]heptane-2-carbonyl]-methylamino]-3-methylbutanoate
CID 178019991
benzyl (2S,5R)-2-phenyl-5-(pyridin-3-ylmethyl)pyrrolidine-1-carboxylate
CID 102028482
2-[benzyl(methyl)amino]-1-(2-pyridin-3-ylpiperazin-1-yl)ethanone
CID 120731815

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-3-methyl-2-[methyl-(2-pyridin-3-ylazetidine-1-carbonyl)amino]butanoate?
The IUPAC name of benzyl (2S)-3-methyl-2-[methyl-(2-pyridin-3-ylazetidine-1-carbonyl)amino]butanoate (CID 177220014) is benzyl (2S)-3-methyl-2-[methyl-(2-pyridin-3-ylazetidine-1-carbonyl)amino]butanoate.
What is the SMILES notation for benzyl (2S)-3-methyl-2-[methyl-(2-pyridin-3-ylazetidine-1-carbonyl)amino]butanoate?
The canonical SMILES for benzyl (2S)-3-methyl-2-[methyl-(2-pyridin-3-ylazetidine-1-carbonyl)amino]butanoate is CC(C)[C@@H](C(=O)OCc1ccccc1)N(C)C(=O)N1CCC1c1cccnc1.
What is the InChIKey of benzyl (2S)-3-methyl-2-[methyl-(2-pyridin-3-ylazetidine-1-carbonyl)amino]butanoate?
The InChIKey is YCDFAPYLXKBIPZ-ANYOKISRSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-16(2)20(21(26)28-15-17-8-5-4-6-9-17)24(3)22(27)25-13-11-19(25)18-10-7-12-23-14-18/h4-10,12,14,16,19-20H,11,13,15H2,1-3H3/t19?,20-/m0/s1.
What are the key properties of benzyl (2S)-3-methyl-2-[methyl-(2-pyridin-3-ylazetidine-1-carbonyl)amino]butanoate?
benzyl (2S)-3-methyl-2-[methyl-(2-pyridin-3-ylazetidine-1-carbonyl)amino]butanoate has a molecular weight of 381.48 g/mol, XLogP of 3.65, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-3-methyl-2-[methyl-(2-pyridin-3-ylazetidine-1-carbonyl)amino]butanoate is sourced from PubChem (CID 177220014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).