methyl 2-[[(1S,3S)-2,2-dimethyl-3-[[5-(phenoxymethyl)-1,2-oxazol-3-yl]methyl]cyclobutyl]amino]-2-oxoacetate

C20H24N2O5 — CID 56774343

IUPACmethyl 2-[[(1S,3S)-2,2-dimethyl-3-[[5-(phenoxymethyl)-1,2-oxazol-3-yl]methyl]cyclobutyl]amino]-2-oxoacetate
SMILESCOC(=O)C(=O)N[C@H]1C[C@@H](Cc2cc(COc3ccccc3)on2)C1(C)C
InChIInChI=1S/C20H24N2O5/c1-20(2)13(10-17(20)21-18(23)19(24)25-3)9-14-11-16(27-22-14)12-26-15-7-5-4-6-8-15/h4-8,11,13,17H,9-10,12H2,1-3H3,(H,21,23)/t13-,17+/m1/s1
InChIKeyLRLVBIMGHNQTJD-DYVFJYSZSA-N
MW372.42 g/mol
LogP2.50
Rot. Bonds6

About methyl 2-[[(1S,3S)-2,2-dimethyl-3-[[5-(phenoxymethyl)-1,2-oxazol-3-yl]methyl]cyclobutyl]amino]-2-oxoacetate

methyl 2-[[(1S,3S)-2,2-dimethyl-3-[[5-(phenoxymethyl)-1,2-oxazol-3-yl]methyl]cyclobutyl]amino]-2-oxoacetate (PubChem CID 56774343) has the molecular formula C20H24N2O5 and a molecular weight of 372.42 g/mol. Its IUPAC name is methyl 2-[[(1S,3S)-2,2-dimethyl-3-[[5-(phenoxymethyl)-1,2-oxazol-3-yl]methyl]cyclobutyl]amino]-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-[[(1S,3S)-2,2-dimethyl-3-[[5-(phenoxymethyl)-1,2-oxazol-3-yl]methyl]cyclobutyl]amino]-2-oxoacetate
PubChem CID56774343
Molecular FormulaC20H24N2O5
Molecular Weight372.42 g/mol
Exact Mass372.17
IUPAC Namemethyl 2-[[(1S,3S)-2,2-dimethyl-3-[[5-(phenoxymethyl)-1,2-oxazol-3-yl]methyl]cyclobutyl]amino]-2-oxoacetate
SMILESCOC(=O)C(=O)N[C@H]1C[C@@H](Cc2cc(COc3ccccc3)on2)C1(C)C
InChIInChI=1S/C20H24N2O5/c1-20(2)13(10-17(20)21-18(23)19(24)25-3)9-14-11-16(27-22-14)12-26-15-7-5-4-6-8-15/h4-8,11,13,17H,9-10,12H2,1-3H3,(H,21,23)/t13-,17+/m1/s1
InChIKeyLRLVBIMGHNQTJD-DYVFJYSZSA-N
XLogP2.50
TPSA90.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[[(1S,3S)-2,2-dimethyl-3-[[5-(phenoxymethyl)-1,2-oxazol-3-yl]methyl]cyclobutyl]amino]-2-oxoacetate with MolForge

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Related Compounds

N-[(1S,3S)-2,2-dimethyl-3-[[5-(phenoxymethyl)-1,2-oxazol-3-yl]methyl]cyclobutyl]oxan-4-amine
CID 56774162
N-[(1S,3S)-2,2-dimethyl-3-[[5-[(N-methylanilino)methyl]-1,2-oxazol-3-yl]methyl]cyclobutyl]-4-methoxybenzamide
CID 56774375
N-[(1S,3S)-2,2-dimethyl-3-[[5-[(4-phenylpiperazin-1-yl)methyl]-1,2-oxazol-3-yl]methyl]cyclobutyl]-4-methoxybenzamide
CID 56774381
N-[(1S,3S)-3-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methyl]-2,2-dimethylcyclobutyl]methanesulfonamide
CID 56774086
N-[(1S,3S)-3-[[5-[[benzyl(methyl)amino]methyl]-1,2-oxazol-3-yl]methyl]-2,2-dimethylcyclobutyl]cyclobutanecarboxamide
CID 56774136
N-[(1S,3S)-2,2-dimethyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]cyclobutyl]-2-methylpropanamide
CID 56774321
trans-(1S,3S)-3-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methyl]-2,2-dimethyl-N-propylcyclobutan-1-amine
CID 56774093
N-[(1S,3S)-3-[[5-(hydroxymethyl)-1,2-oxazol-3-yl]methyl]-2,2-dimethylcyclobutyl]cyclohexanecarboxamide
CID 56774112
N-[(1S,3S)-3-[[5-(cyclohexylmethyl)-1,2-oxazol-3-yl]methyl]-2,2-dimethylcyclobutyl]cyclobutanecarboxamide
CID 56774179
trans-(1S,3S)-3-[[5-[[benzyl(methyl)amino]methyl]-1,2-oxazol-3-yl]methyl]-N-cyclobutyl-2,2-dimethylcyclobutan-1-amine
CID 56774137
N-cyclohexyl-2-[(3S,4S)-3-[[5-(phenoxymethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]acetamide
CID 162796842
1-[(1S,3S)-2,2-dimethyl-3-[[5-(morpholin-4-ylmethyl)-1,2-oxazol-3-yl]methyl]cyclobutyl]-3-propan-2-ylurea
CID 56774213

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(1S,3S)-2,2-dimethyl-3-[[5-(phenoxymethyl)-1,2-oxazol-3-yl]methyl]cyclobutyl]amino]-2-oxoacetate?
The IUPAC name of methyl 2-[[(1S,3S)-2,2-dimethyl-3-[[5-(phenoxymethyl)-1,2-oxazol-3-yl]methyl]cyclobutyl]amino]-2-oxoacetate (CID 56774343) is methyl 2-[[(1S,3S)-2,2-dimethyl-3-[[5-(phenoxymethyl)-1,2-oxazol-3-yl]methyl]cyclobutyl]amino]-2-oxoacetate.
What is the SMILES notation for methyl 2-[[(1S,3S)-2,2-dimethyl-3-[[5-(phenoxymethyl)-1,2-oxazol-3-yl]methyl]cyclobutyl]amino]-2-oxoacetate?
The canonical SMILES for methyl 2-[[(1S,3S)-2,2-dimethyl-3-[[5-(phenoxymethyl)-1,2-oxazol-3-yl]methyl]cyclobutyl]amino]-2-oxoacetate is COC(=O)C(=O)N[C@H]1C[C@@H](Cc2cc(COc3ccccc3)on2)C1(C)C.
What is the InChIKey of methyl 2-[[(1S,3S)-2,2-dimethyl-3-[[5-(phenoxymethyl)-1,2-oxazol-3-yl]methyl]cyclobutyl]amino]-2-oxoacetate?
The InChIKey is LRLVBIMGHNQTJD-DYVFJYSZSA-N. The full InChI is InChI=1S/C20H24N2O5/c1-20(2)13(10-17(20)21-18(23)19(24)25-3)9-14-11-16(27-22-14)12-26-15-7-5-4-6-8-15/h4-8,11,13,17H,9-10,12H2,1-3H3,(H,21,23)/t13-,17+/m1/s1.
What are the key properties of methyl 2-[[(1S,3S)-2,2-dimethyl-3-[[5-(phenoxymethyl)-1,2-oxazol-3-yl]methyl]cyclobutyl]amino]-2-oxoacetate?
methyl 2-[[(1S,3S)-2,2-dimethyl-3-[[5-(phenoxymethyl)-1,2-oxazol-3-yl]methyl]cyclobutyl]amino]-2-oxoacetate has a molecular weight of 372.42 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(1S,3S)-2,2-dimethyl-3-[[5-(phenoxymethyl)-1,2-oxazol-3-yl]methyl]cyclobutyl]amino]-2-oxoacetate is sourced from PubChem (CID 56774343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).