tert-butyl (2S)-2-[3-benzyl-4-tri(propan-2-yl)silyloxybutanoyl]pyrrolidine-1-carboxylate

C29H49NO4Si — CID 10577426

IUPACtert-butyl (2S)-2-[3-benzyl-4-tri(propan-2-yl)silyloxybutanoyl]pyrrolidine-1-carboxylate
SMILESCC(C)[Si](OCC(CC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)Cc1ccccc1)(C(C)C)C(C)C
InChIInChI=1S/C29H49NO4Si/c1-21(2)35(22(3)4,23(5)6)33-20-25(18-24-14-11-10-12-15-24)19-27(31)26-16-13-17-30(26)28(32)34-29(7,8)9/h10-12,14-15,21-23,25-26H,13,16-20H2,1-9H3/t25?,26-/m0/s1
InChIKeyKILWFAOSZLPEOM-AMVUTOCUSA-N
MW503.80 g/mol
LogP7.40
Rot. Bonds11

About tert-butyl (2S)-2-[3-benzyl-4-tri(propan-2-yl)silyloxybutanoyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[3-benzyl-4-tri(propan-2-yl)silyloxybutanoyl]pyrrolidine-1-carboxylate (PubChem CID 10577426) has the molecular formula C29H49NO4Si and a molecular weight of 503.80 g/mol. Its IUPAC name is tert-butyl (2S)-2-[3-benzyl-4-tri(propan-2-yl)silyloxybutanoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[3-benzyl-4-tri(propan-2-yl)silyloxybutanoyl]pyrrolidine-1-carboxylate
PubChem CID10577426
Molecular FormulaC29H49NO4Si
Molecular Weight503.80 g/mol
Exact Mass503.34
IUPAC Nametert-butyl (2S)-2-[3-benzyl-4-tri(propan-2-yl)silyloxybutanoyl]pyrrolidine-1-carboxylate
SMILESCC(C)[Si](OCC(CC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)Cc1ccccc1)(C(C)C)C(C)C
InChIInChI=1S/C29H49NO4Si/c1-21(2)35(22(3)4,23(5)6)33-20-25(18-24-14-11-10-12-15-24)19-27(31)26-16-13-17-30(26)28(32)34-29(7,8)9/h10-12,14-15,21-23,25-26H,13,16-20H2,1-9H3/t25?,26-/m0/s1
InChIKeyKILWFAOSZLPEOM-AMVUTOCUSA-N
XLogP7.40
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.80
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-benzyl-4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-4-oxobutanoic acid
CID 22847733
tert-butyl 2-(3-methylbutanoyl)pyrrolidine-1-carboxylate
CID 82088746
4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-oxoethyl]benzoic acid
CID 58384782
methyl 2-amino-3-phenylpropanoate;(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 175474800
tert-butyl 2-[(2S)-2-(dibenzylamino)-3-phenylpropanoyl]pyrrolidine-1-carboxylate
CID 57496043
tert-butyl (2S)-2-[benzyl(propan-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 110677872
tert-butyl 2-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 4527733
tert-butyl (2S)-2-(2-pyridin-2-ylacetyl)pyrrolidine-1-carboxylate
CID 93481126
benzyl 1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 67890856
tert-butyl (2S)-2-[[(2R)-4-oxo-4-phenylmethoxybutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 59924108
2-O-benzyl 1-O-tert-butyl (2R)-piperidine-1,2-dicarboxylate
CID 58030139
tert-butyl (2S)-2-[(2S)-2-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
CID 132513343

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[3-benzyl-4-tri(propan-2-yl)silyloxybutanoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[3-benzyl-4-tri(propan-2-yl)silyloxybutanoyl]pyrrolidine-1-carboxylate (CID 10577426) is tert-butyl (2S)-2-[3-benzyl-4-tri(propan-2-yl)silyloxybutanoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[3-benzyl-4-tri(propan-2-yl)silyloxybutanoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[3-benzyl-4-tri(propan-2-yl)silyloxybutanoyl]pyrrolidine-1-carboxylate is CC(C)[Si](OCC(CC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)Cc1ccccc1)(C(C)C)C(C)C.
What is the InChIKey of tert-butyl (2S)-2-[3-benzyl-4-tri(propan-2-yl)silyloxybutanoyl]pyrrolidine-1-carboxylate?
The InChIKey is KILWFAOSZLPEOM-AMVUTOCUSA-N. The full InChI is InChI=1S/C29H49NO4Si/c1-21(2)35(22(3)4,23(5)6)33-20-25(18-24-14-11-10-12-15-24)19-27(31)26-16-13-17-30(26)28(32)34-29(7,8)9/h10-12,14-15,21-23,25-26H,13,16-20H2,1-9H3/t25?,26-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[3-benzyl-4-tri(propan-2-yl)silyloxybutanoyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[3-benzyl-4-tri(propan-2-yl)silyloxybutanoyl]pyrrolidine-1-carboxylate has a molecular weight of 503.80 g/mol, XLogP of 7.40, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[3-benzyl-4-tri(propan-2-yl)silyloxybutanoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 10577426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).