benzyl N-[(1R,2S)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5S)-5-(4-methoxybenzoyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxopropan-2-yl]carbamate

C30H41NO8Si — CID 11801201

IUPACbenzyl N-[(1R,2S)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5S)-5-(4-methoxybenzoyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxopropan-2-yl]carbamate
SMILESCOc1ccc(C(=O)[C@H]2OC(C)(C)O[C@H]2[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C=O)NC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C30H41NO8Si/c1-29(2,3)40(7,8)39-25(23(18-32)31-28(34)36-19-20-12-10-9-11-13-20)27-26(37-30(4,5)38-27)24(33)21-14-16-22(35-6)17-15-21/h9-18,23,25-27H,19H2,1-8H3,(H,31,34)/t23-,25-,26-,27+/m1/s1
InChIKeyZLJJQLNKNHJSHO-WSEBHVOGSA-N
MW571.74 g/mol
LogP5.28
Rot. Bonds11

About benzyl N-[(1R,2S)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5S)-5-(4-methoxybenzoyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxopropan-2-yl]carbamate

benzyl N-[(1R,2S)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5S)-5-(4-methoxybenzoyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxopropan-2-yl]carbamate (PubChem CID 11801201) has the molecular formula C30H41NO8Si and a molecular weight of 571.74 g/mol. Its IUPAC name is benzyl N-[(1R,2S)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5S)-5-(4-methoxybenzoyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1R,2S)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5S)-5-(4-methoxybenzoyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxopropan-2-yl]carbamate
PubChem CID11801201
Molecular FormulaC30H41NO8Si
Molecular Weight571.74 g/mol
Exact Mass571.26
IUPAC Namebenzyl N-[(1R,2S)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5S)-5-(4-methoxybenzoyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxopropan-2-yl]carbamate
SMILESCOc1ccc(C(=O)[C@H]2OC(C)(C)O[C@H]2[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C=O)NC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C30H41NO8Si/c1-29(2,3)40(7,8)39-25(23(18-32)31-28(34)36-19-20-12-10-9-11-13-20)27-26(37-30(4,5)38-27)24(33)21-14-16-22(35-6)17-15-21/h9-18,23,25-27H,19H2,1-8H3,(H,31,34)/t23-,25-,26-,27+/m1/s1
InChIKeyZLJJQLNKNHJSHO-WSEBHVOGSA-N
XLogP5.28
TPSA109.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.74
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(4R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethanone
CID 71559955
[(4R,5R)-2,2-dimethyl-5-(3-phenylpropyl)-1,3-dioxolan-4-yl]-(4-methoxyphenyl)methanone
CID 11824393
methyl (2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate
CID 11271071
benzyl N-[(R)-(2,2-dimethyl-1,3-dioxolan-4-yl)-(4-methoxyphenyl)methyl]carbamate
CID 102287259
benzyl N-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxypentan-2-yl]carbamate
CID 174093029
benzyl N-[(2R)-4-[tert-butyl(dimethyl)silyl]oxy-1-oxobutan-2-yl]carbamate
CID 175899923
benzyl N-[(2S,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate
CID 140747567
benzyl N-[(1R)-1-[(4R,5S)-5-[(1R)-1-hydroxy-2,2-dimethoxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]carbamate
CID 10992603
(2S)-2-[(4S,5R,6R)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethoxyethyl]-2,2-dimethyl-5-phenylmethoxy-1,3-dioxan-4-yl]-2-phenylmethoxyacetaldehyde
CID 135021155
benzyl N-[(E,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(4-methoxy-2-nitrophenyl)-6-[(4-methoxyphenyl)methoxy]-5-methylhex-1-en-3-yl]carbamate
CID 71623643
benzyl N-[1-(4-methoxyphenyl)-3-oxo-3-phenylpropyl]carbamate
CID 102386370
methyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]propanoate
CID 72714260

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1R,2S)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5S)-5-(4-methoxybenzoyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxopropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(1R,2S)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5S)-5-(4-methoxybenzoyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxopropan-2-yl]carbamate (CID 11801201) is benzyl N-[(1R,2S)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5S)-5-(4-methoxybenzoyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxopropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(1R,2S)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5S)-5-(4-methoxybenzoyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxopropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(1R,2S)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5S)-5-(4-methoxybenzoyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxopropan-2-yl]carbamate is COc1ccc(C(=O)[C@H]2OC(C)(C)O[C@H]2[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C=O)NC(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl N-[(1R,2S)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5S)-5-(4-methoxybenzoyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxopropan-2-yl]carbamate?
The InChIKey is ZLJJQLNKNHJSHO-WSEBHVOGSA-N. The full InChI is InChI=1S/C30H41NO8Si/c1-29(2,3)40(7,8)39-25(23(18-32)31-28(34)36-19-20-12-10-9-11-13-20)27-26(37-30(4,5)38-27)24(33)21-14-16-22(35-6)17-15-21/h9-18,23,25-27H,19H2,1-8H3,(H,31,34)/t23-,25-,26-,27+/m1/s1.
What are the key properties of benzyl N-[(1R,2S)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5S)-5-(4-methoxybenzoyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxopropan-2-yl]carbamate?
benzyl N-[(1R,2S)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5S)-5-(4-methoxybenzoyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxopropan-2-yl]carbamate has a molecular weight of 571.74 g/mol, XLogP of 5.28, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1R,2S)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5S)-5-(4-methoxybenzoyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxopropan-2-yl]carbamate is sourced from PubChem (CID 11801201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).