methyl 3-[3-[[(2R)-1-[(1-cyanocyclopropyl)amino]-1-oxo-3-trimethylsilylpropan-2-yl]carbamoyl]phenyl]benzoate

C25H29N3O4Si — CID 90765019

IUPACmethyl 3-[3-[[(2R)-1-[(1-cyanocyclopropyl)amino]-1-oxo-3-trimethylsilylpropan-2-yl]carbamoyl]phenyl]benzoate
SMILESCOC(=O)c1cccc(-c2cccc(C(=O)N[C@@H](C[Si](C)(C)C)C(=O)NC3(C#N)CC3)c2)c1
InChIInChI=1S/C25H29N3O4Si/c1-32-24(31)20-10-6-8-18(14-20)17-7-5-9-19(13-17)22(29)27-21(15-33(2,3)4)23(30)28-25(16-26)11-12-25/h5-10,13-14,21H,11-12,15H2,1-4H3,(H,27,29)(H,28,30)/t21-/m0/s1
InChIKeyABSQIGXLQPLJAK-NRFANRHFSA-N
MW463.61 g/mol
LogP3.75
Rot. Bonds8

About methyl 3-[3-[[(2R)-1-[(1-cyanocyclopropyl)amino]-1-oxo-3-trimethylsilylpropan-2-yl]carbamoyl]phenyl]benzoate

methyl 3-[3-[[(2R)-1-[(1-cyanocyclopropyl)amino]-1-oxo-3-trimethylsilylpropan-2-yl]carbamoyl]phenyl]benzoate (PubChem CID 90765019) has the molecular formula C25H29N3O4Si and a molecular weight of 463.61 g/mol. Its IUPAC name is methyl 3-[3-[[(2R)-1-[(1-cyanocyclopropyl)amino]-1-oxo-3-trimethylsilylpropan-2-yl]carbamoyl]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[3-[[(2R)-1-[(1-cyanocyclopropyl)amino]-1-oxo-3-trimethylsilylpropan-2-yl]carbamoyl]phenyl]benzoate
PubChem CID90765019
Molecular FormulaC25H29N3O4Si
Molecular Weight463.61 g/mol
Exact Mass463.19
IUPAC Namemethyl 3-[3-[[(2R)-1-[(1-cyanocyclopropyl)amino]-1-oxo-3-trimethylsilylpropan-2-yl]carbamoyl]phenyl]benzoate
SMILESCOC(=O)c1cccc(-c2cccc(C(=O)N[C@@H](C[Si](C)(C)C)C(=O)NC3(C#N)CC3)c2)c1
InChIInChI=1S/C25H29N3O4Si/c1-32-24(31)20-10-6-8-18(14-20)17-7-5-9-19(13-17)22(29)27-21(15-33(2,3)4)23(30)28-25(16-26)11-12-25/h5-10,13-14,21H,11-12,15H2,1-4H3,(H,27,29)(H,28,30)/t21-/m0/s1
InChIKeyABSQIGXLQPLJAK-NRFANRHFSA-N
XLogP3.75
TPSA108.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.61
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(3-methoxyphenyl)-N-[(2R)-3-oxo-1-trimethylsilylhexan-2-yl]benzamide;yttrium
CID 58176191
3-chloro-N-[(2S)-1-[(1-cyanocyclopropyl)amino]-1-oxo-3-[4-(1H-pyrazol-4-yl)-1,3-benzoxazol-2-yl]propan-2-yl]benzamide
CID 170452486
methyl 3-[3-(ethylcarbamoyl)phenyl]benzoate
CID 70972222
N-(1-cyanocycloheptyl)-3-methoxybenzamide
CID 60967258
[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate
CID 18197171
(2S)-2-[(3-iodobenzoyl)amino]-3-trimethylsilylpropanoic acid
CID 69472359
methyl 3-pyridin-4-ylbenzoate
CID 5152687
4-amino-2-[(3-methoxycarbonylbenzoyl)amino]-4-oxobutanoic acid
CID 108799677
methyl 3-(6-cyano-3-pyridinyl)benzoate
CID 69487036
methyl 3-[[3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]benzoate
CID 108799703
N-[(2R)-1-amino-3-methoxy-1-oxopropan-2-yl]-3-(furan-3-yl)benzamide
CID 97082127
methyl 3-(hydrazinecarbonyl)benzoate;hydrochloride
CID 122507435

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[[(2R)-1-[(1-cyanocyclopropyl)amino]-1-oxo-3-trimethylsilylpropan-2-yl]carbamoyl]phenyl]benzoate?
The IUPAC name of methyl 3-[3-[[(2R)-1-[(1-cyanocyclopropyl)amino]-1-oxo-3-trimethylsilylpropan-2-yl]carbamoyl]phenyl]benzoate (CID 90765019) is methyl 3-[3-[[(2R)-1-[(1-cyanocyclopropyl)amino]-1-oxo-3-trimethylsilylpropan-2-yl]carbamoyl]phenyl]benzoate.
What is the SMILES notation for methyl 3-[3-[[(2R)-1-[(1-cyanocyclopropyl)amino]-1-oxo-3-trimethylsilylpropan-2-yl]carbamoyl]phenyl]benzoate?
The canonical SMILES for methyl 3-[3-[[(2R)-1-[(1-cyanocyclopropyl)amino]-1-oxo-3-trimethylsilylpropan-2-yl]carbamoyl]phenyl]benzoate is COC(=O)c1cccc(-c2cccc(C(=O)N[C@@H](C[Si](C)(C)C)C(=O)NC3(C#N)CC3)c2)c1.
What is the InChIKey of methyl 3-[3-[[(2R)-1-[(1-cyanocyclopropyl)amino]-1-oxo-3-trimethylsilylpropan-2-yl]carbamoyl]phenyl]benzoate?
The InChIKey is ABSQIGXLQPLJAK-NRFANRHFSA-N. The full InChI is InChI=1S/C25H29N3O4Si/c1-32-24(31)20-10-6-8-18(14-20)17-7-5-9-19(13-17)22(29)27-21(15-33(2,3)4)23(30)28-25(16-26)11-12-25/h5-10,13-14,21H,11-12,15H2,1-4H3,(H,27,29)(H,28,30)/t21-/m0/s1.
What are the key properties of methyl 3-[3-[[(2R)-1-[(1-cyanocyclopropyl)amino]-1-oxo-3-trimethylsilylpropan-2-yl]carbamoyl]phenyl]benzoate?
methyl 3-[3-[[(2R)-1-[(1-cyanocyclopropyl)amino]-1-oxo-3-trimethylsilylpropan-2-yl]carbamoyl]phenyl]benzoate has a molecular weight of 463.61 g/mol, XLogP of 3.75, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[[(2R)-1-[(1-cyanocyclopropyl)amino]-1-oxo-3-trimethylsilylpropan-2-yl]carbamoyl]phenyl]benzoate is sourced from PubChem (CID 90765019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).