tert-butyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3-chloro-4-cyano-2-methylanilino)methyl]pyrrolidine-1-carboxylate

C24H38ClN3O3Si — CID 146027208

IUPACtert-butyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3-chloro-4-cyano-2-methylanilino)methyl]pyrrolidine-1-carboxylate
SMILESCc1c(NCC2[C@@H](O[Si](C)(C)C(C)(C)C)CCN2C(=O)OC(C)(C)C)ccc(C#N)c1Cl
InChIInChI=1S/C24H38ClN3O3Si/c1-16-18(11-10-17(14-26)21(16)25)27-15-19-20(31-32(8,9)24(5,6)7)12-13-28(19)22(29)30-23(2,3)4/h10-11,19-20,27H,12-13,15H2,1-9H3/t19?,20-/m0/s1
InChIKeyVQDKXLAZQUNATC-ANYOKISRSA-N
MW480.13 g/mol
LogP6.33
Rot. Bonds5

About tert-butyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3-chloro-4-cyano-2-methylanilino)methyl]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3-chloro-4-cyano-2-methylanilino)methyl]pyrrolidine-1-carboxylate (PubChem CID 146027208) has the molecular formula C24H38ClN3O3Si and a molecular weight of 480.13 g/mol. Its IUPAC name is tert-butyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3-chloro-4-cyano-2-methylanilino)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3-chloro-4-cyano-2-methylanilino)methyl]pyrrolidine-1-carboxylate
PubChem CID146027208
Molecular FormulaC24H38ClN3O3Si
Molecular Weight480.13 g/mol
Exact Mass479.24
IUPAC Nametert-butyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3-chloro-4-cyano-2-methylanilino)methyl]pyrrolidine-1-carboxylate
SMILESCc1c(NCC2[C@@H](O[Si](C)(C)C(C)(C)C)CCN2C(=O)OC(C)(C)C)ccc(C#N)c1Cl
InChIInChI=1S/C24H38ClN3O3Si/c1-16-18(11-10-17(14-26)21(16)25)27-15-19-20(31-32(8,9)24(5,6)7)12-13-28(19)22(29)30-23(2,3)4/h10-11,19-20,27H,12-13,15H2,1-9H3/t19?,20-/m0/s1
InChIKeyVQDKXLAZQUNATC-ANYOKISRSA-N
XLogP6.33
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.13
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3-chloro-4-cyano-2-methylanilino)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3-chloro-4-cyano-2-methylanilino)methyl]pyrrolidine-1-carboxylate (CID 146027208) is tert-butyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3-chloro-4-cyano-2-methylanilino)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3-chloro-4-cyano-2-methylanilino)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3-chloro-4-cyano-2-methylanilino)methyl]pyrrolidine-1-carboxylate is Cc1c(NCC2[C@@H](O[Si](C)(C)C(C)(C)C)CCN2C(=O)OC(C)(C)C)ccc(C#N)c1Cl.
What is the InChIKey of tert-butyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3-chloro-4-cyano-2-methylanilino)methyl]pyrrolidine-1-carboxylate?
The InChIKey is VQDKXLAZQUNATC-ANYOKISRSA-N. The full InChI is InChI=1S/C24H38ClN3O3Si/c1-16-18(11-10-17(14-26)21(16)25)27-15-19-20(31-32(8,9)24(5,6)7)12-13-28(19)22(29)30-23(2,3)4/h10-11,19-20,27H,12-13,15H2,1-9H3/t19?,20-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3-chloro-4-cyano-2-methylanilino)methyl]pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3-chloro-4-cyano-2-methylanilino)methyl]pyrrolidine-1-carboxylate has a molecular weight of 480.13 g/mol, XLogP of 6.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3-chloro-4-cyano-2-methylanilino)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 146027208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).