[(3R,4R)-5-[tert-butyl(dimethyl)silyl]oxy-4-(phenylmethoxycarbonylamino)pent-1-en-3-yl] acetate

C21H33NO5Si — CID 10971559

IUPAC[(3R,4R)-5-[tert-butyl(dimethyl)silyl]oxy-4-(phenylmethoxycarbonylamino)pent-1-en-3-yl] acetate
SMILESC=C[C@@H](OC(C)=O)[C@@H](CO[Si](C)(C)C(C)(C)C)NC(=O)OCc1ccccc1
InChIInChI=1S/C21H33NO5Si/c1-8-19(27-16(2)23)18(15-26-28(6,7)21(3,4)5)22-20(24)25-14-17-12-10-9-11-13-17/h8-13,18-19H,1,14-15H2,2-7H3,(H,22,24)/t18-,19-/m1/s1
InChIKeyXCKWGYGRJDQAIQ-RTBURBONSA-N
MW407.58 g/mol
LogP4.42
Rot. Bonds9

About [(3R,4R)-5-[tert-butyl(dimethyl)silyl]oxy-4-(phenylmethoxycarbonylamino)pent-1-en-3-yl] acetate

[(3R,4R)-5-[tert-butyl(dimethyl)silyl]oxy-4-(phenylmethoxycarbonylamino)pent-1-en-3-yl] acetate (PubChem CID 10971559) has the molecular formula C21H33NO5Si and a molecular weight of 407.58 g/mol. Its IUPAC name is [(3R,4R)-5-[tert-butyl(dimethyl)silyl]oxy-4-(phenylmethoxycarbonylamino)pent-1-en-3-yl] acetate.

Molecular Properties

Compound Name[(3R,4R)-5-[tert-butyl(dimethyl)silyl]oxy-4-(phenylmethoxycarbonylamino)pent-1-en-3-yl] acetate
PubChem CID10971559
Molecular FormulaC21H33NO5Si
Molecular Weight407.58 g/mol
Exact Mass407.21
IUPAC Name[(3R,4R)-5-[tert-butyl(dimethyl)silyl]oxy-4-(phenylmethoxycarbonylamino)pent-1-en-3-yl] acetate
SMILESC=C[C@@H](OC(C)=O)[C@@H](CO[Si](C)(C)C(C)(C)C)NC(=O)OCc1ccccc1
InChIInChI=1S/C21H33NO5Si/c1-8-19(27-16(2)23)18(15-26-28(6,7)21(3,4)5)22-20(24)25-14-17-12-10-9-11-13-17/h8-13,18-19H,1,14-15H2,2-7H3,(H,22,24)/t18-,19-/m1/s1
InChIKeyXCKWGYGRJDQAIQ-RTBURBONSA-N
XLogP4.42
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.58
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (E,4R,5R)-4-acetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-5-(phenylmethoxycarbonylamino)hex-2-enoate
CID 10918211
benzyl N-[(2S,3S)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4-[(2S)-oxiran-2-yl]butan-2-yl]carbamate
CID 11338426
[(2R,3S,4R)-1-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-2-(phenylmethoxycarbonylamino)pentan-3-yl] benzoate
CID 42646421
[(2R,3S,4R,5R)-1-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-6-methoxy-6-oxo-2-(phenylmethoxycarbonylamino)hexan-3-yl] benzoate
CID 11238344
benzyl N-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(4-chlorophenyl)ethyl]carbamate
CID 150347845
benzyl N-[(E,2S,3S,4R)-1,3,4-tris[[tert-butyl(dimethyl)silyl]oxy]octadec-6-en-2-yl]carbamate
CID 134852258
benzyl N-[(2R)-4-[tert-butyl(dimethyl)silyl]oxy-1-oxobutan-2-yl]carbamate
CID 175899923
benzyl N-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-(2,3-dihydro-1,4-benzodioxin-6-yl)but-3-en-2-yl]carbamate
CID 70271977
[(2S)-2-(phenylmethoxycarbonylamino)but-3-enyl] acetate
CID 11076288
methyl (2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate
CID 11271071
(2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxypent-4-en-2-ol
CID 101470111
benzyl N-[(3R,4E)-hexa-1,4-dien-3-yl]carbamate
CID 101429851

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-5-[tert-butyl(dimethyl)silyl]oxy-4-(phenylmethoxycarbonylamino)pent-1-en-3-yl] acetate?
The IUPAC name of [(3R,4R)-5-[tert-butyl(dimethyl)silyl]oxy-4-(phenylmethoxycarbonylamino)pent-1-en-3-yl] acetate (CID 10971559) is [(3R,4R)-5-[tert-butyl(dimethyl)silyl]oxy-4-(phenylmethoxycarbonylamino)pent-1-en-3-yl] acetate.
What is the SMILES notation for [(3R,4R)-5-[tert-butyl(dimethyl)silyl]oxy-4-(phenylmethoxycarbonylamino)pent-1-en-3-yl] acetate?
The canonical SMILES for [(3R,4R)-5-[tert-butyl(dimethyl)silyl]oxy-4-(phenylmethoxycarbonylamino)pent-1-en-3-yl] acetate is C=C[C@@H](OC(C)=O)[C@@H](CO[Si](C)(C)C(C)(C)C)NC(=O)OCc1ccccc1.
What is the InChIKey of [(3R,4R)-5-[tert-butyl(dimethyl)silyl]oxy-4-(phenylmethoxycarbonylamino)pent-1-en-3-yl] acetate?
The InChIKey is XCKWGYGRJDQAIQ-RTBURBONSA-N. The full InChI is InChI=1S/C21H33NO5Si/c1-8-19(27-16(2)23)18(15-26-28(6,7)21(3,4)5)22-20(24)25-14-17-12-10-9-11-13-17/h8-13,18-19H,1,14-15H2,2-7H3,(H,22,24)/t18-,19-/m1/s1.
What are the key properties of [(3R,4R)-5-[tert-butyl(dimethyl)silyl]oxy-4-(phenylmethoxycarbonylamino)pent-1-en-3-yl] acetate?
[(3R,4R)-5-[tert-butyl(dimethyl)silyl]oxy-4-(phenylmethoxycarbonylamino)pent-1-en-3-yl] acetate has a molecular weight of 407.58 g/mol, XLogP of 4.42, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-5-[tert-butyl(dimethyl)silyl]oxy-4-(phenylmethoxycarbonylamino)pent-1-en-3-yl] acetate is sourced from PubChem (CID 10971559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).