methyl (1S)-1-(2-acetamido-3-methoxy-3-oxopropyl)-2-(1-phenylethylimino)cyclopentane-1-carboxylate

C21H28N2O5 — CID 175349424

IUPACmethyl (1S)-1-(2-acetamido-3-methoxy-3-oxopropyl)-2-(1-phenylethylimino)cyclopentane-1-carboxylate
SMILESCOC(=O)C(C[C@@]1(C(=O)OC)CCC/C1=N\C(C)c1ccccc1)NC(C)=O
InChIInChI=1S/C21H28N2O5/c1-14(16-9-6-5-7-10-16)22-18-11-8-12-21(18,20(26)28-4)13-17(19(25)27-3)23-15(2)24/h5-7,9-10,14,17H,8,11-13H2,1-4H3,(H,23,24)/b22-18+/t14?,17?,21-/m0/s1
InChIKeyCQVPIENTPCMYLG-ZHSMDMPISA-N
MW388.46 g/mol
LogP2.60
Rot. Bonds7

About methyl (1S)-1-(2-acetamido-3-methoxy-3-oxopropyl)-2-(1-phenylethylimino)cyclopentane-1-carboxylate

methyl (1S)-1-(2-acetamido-3-methoxy-3-oxopropyl)-2-(1-phenylethylimino)cyclopentane-1-carboxylate (PubChem CID 175349424) has the molecular formula C21H28N2O5 and a molecular weight of 388.46 g/mol. Its IUPAC name is methyl (1S)-1-(2-acetamido-3-methoxy-3-oxopropyl)-2-(1-phenylethylimino)cyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S)-1-(2-acetamido-3-methoxy-3-oxopropyl)-2-(1-phenylethylimino)cyclopentane-1-carboxylate
PubChem CID175349424
Molecular FormulaC21H28N2O5
Molecular Weight388.46 g/mol
Exact Mass388.20
IUPAC Namemethyl (1S)-1-(2-acetamido-3-methoxy-3-oxopropyl)-2-(1-phenylethylimino)cyclopentane-1-carboxylate
SMILESCOC(=O)C(C[C@@]1(C(=O)OC)CCC/C1=N\C(C)c1ccccc1)NC(C)=O
InChIInChI=1S/C21H28N2O5/c1-14(16-9-6-5-7-10-16)22-18-11-8-12-21(18,20(26)28-4)13-17(19(25)27-3)23-15(2)24/h5-7,9-10,14,17H,8,11-13H2,1-4H3,(H,23,24)/b22-18+/t14?,17?,21-/m0/s1
InChIKeyCQVPIENTPCMYLG-ZHSMDMPISA-N
XLogP2.60
TPSA94.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

methyl (1S)-1-[(2S)-3-methoxy-3-oxo-2-[(2,2,2-trifluoroacetyl)amino]propyl]-2-(1-phenylethylimino)cyclopentane-1-carboxylate
CID 129198866
(1S)-1-(3-ethoxy-3-oxopropyl)-2-[(1S)-1-phenylethyl]iminocyclopentane-1-carboxylic acid
CID 174241360
methyl (2R)-2-acetamido-3-phenylsulfanylpropanoate
CID 2723737
methyl 2-acetamido-3-(1-phenylpropylamino)propanoate
CID 103248077
methyl (2R)-2-acetamido-2-phenylacetate
CID 10921683
1-[(1S)-1-methyl-2-[(1R)-1-phenylethyl]iminocyclohexyl]pentan-3-one
CID 10902635
methyl (2S,3R)-3-acetamido-2-methyl-3-phenylpropanoate
CID 101468384
ethane;methyl 2-acetamido-3-phenylpropanoate;N-methylmethanamine
CID 91439308
1,2-dimethoxybenzene;methyl 2-acetamido-4-methylpentanoate
CID 174673868
methyl (2R)-2-acetamido-3-(2-phenylethynylsulfanyl)propanoate
CID 156769302
methyl (2E)-2-(4-methoxy-3-methyl-4-oxo-1-phenylbutylidene)-1-methylcyclopentane-1-carboxylate
CID 10314585
methyl 2-acetamido-3-(3-propan-2-ylphenoxy)propanoate
CID 65442173

Frequently Asked Questions

What is the IUPAC name of methyl (1S)-1-(2-acetamido-3-methoxy-3-oxopropyl)-2-(1-phenylethylimino)cyclopentane-1-carboxylate?
The IUPAC name of methyl (1S)-1-(2-acetamido-3-methoxy-3-oxopropyl)-2-(1-phenylethylimino)cyclopentane-1-carboxylate (CID 175349424) is methyl (1S)-1-(2-acetamido-3-methoxy-3-oxopropyl)-2-(1-phenylethylimino)cyclopentane-1-carboxylate.
What is the SMILES notation for methyl (1S)-1-(2-acetamido-3-methoxy-3-oxopropyl)-2-(1-phenylethylimino)cyclopentane-1-carboxylate?
The canonical SMILES for methyl (1S)-1-(2-acetamido-3-methoxy-3-oxopropyl)-2-(1-phenylethylimino)cyclopentane-1-carboxylate is COC(=O)C(C[C@@]1(C(=O)OC)CCC/C1=N\C(C)c1ccccc1)NC(C)=O.
What is the InChIKey of methyl (1S)-1-(2-acetamido-3-methoxy-3-oxopropyl)-2-(1-phenylethylimino)cyclopentane-1-carboxylate?
The InChIKey is CQVPIENTPCMYLG-ZHSMDMPISA-N. The full InChI is InChI=1S/C21H28N2O5/c1-14(16-9-6-5-7-10-16)22-18-11-8-12-21(18,20(26)28-4)13-17(19(25)27-3)23-15(2)24/h5-7,9-10,14,17H,8,11-13H2,1-4H3,(H,23,24)/b22-18+/t14?,17?,21-/m0/s1.
What are the key properties of methyl (1S)-1-(2-acetamido-3-methoxy-3-oxopropyl)-2-(1-phenylethylimino)cyclopentane-1-carboxylate?
methyl (1S)-1-(2-acetamido-3-methoxy-3-oxopropyl)-2-(1-phenylethylimino)cyclopentane-1-carboxylate has a molecular weight of 388.46 g/mol, XLogP of 2.60, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S)-1-(2-acetamido-3-methoxy-3-oxopropyl)-2-(1-phenylethylimino)cyclopentane-1-carboxylate is sourced from PubChem (CID 175349424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).