(4S,5S)-N-benzyl-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolane-4-carboxamide

C21H35NO5Si — CID 101096885

IUPAC(4S,5S)-N-benzyl-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolane-4-carboxamide
SMILESCC1(C)O[C@@H]([C@H](O)CO[Si](C)(C)C(C)(C)C)[C@@H](C(=O)NCc2ccccc2)O1
InChIInChI=1S/C21H35NO5Si/c1-20(2,3)28(6,7)25-14-16(23)17-18(27-21(4,5)26-17)19(24)22-13-15-11-9-8-10-12-15/h8-12,16-18,23H,13-14H2,1-7H3,(H,22,24)/t16-,17+,18+/m1/s1
InChIKeyNUBTYTDCRMOEJV-SQNIBIBYSA-N
MW409.60 g/mol
LogP3.21
Rot. Bonds7

About (4S,5S)-N-benzyl-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolane-4-carboxamide

(4S,5S)-N-benzyl-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolane-4-carboxamide (PubChem CID 101096885) has the molecular formula C21H35NO5Si and a molecular weight of 409.60 g/mol. Its IUPAC name is (4S,5S)-N-benzyl-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolane-4-carboxamide.

Molecular Properties

Compound Name(4S,5S)-N-benzyl-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolane-4-carboxamide
PubChem CID101096885
Molecular FormulaC21H35NO5Si
Molecular Weight409.60 g/mol
Exact Mass409.23
IUPAC Name(4S,5S)-N-benzyl-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolane-4-carboxamide
SMILESCC1(C)O[C@@H]([C@H](O)CO[Si](C)(C)C(C)(C)C)[C@@H](C(=O)NCc2ccccc2)O1
InChIInChI=1S/C21H35NO5Si/c1-20(2,3)28(6,7)25-14-16(23)17-18(27-21(4,5)26-17)19(24)22-13-15-11-9-8-10-12-15/h8-12,16-18,23H,13-14H2,1-7H3,(H,22,24)/t16-,17+,18+/m1/s1
InChIKeyNUBTYTDCRMOEJV-SQNIBIBYSA-N
XLogP3.21
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.60
LogP ≤ 53.21
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

methyl (4S,5S)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-phenylmethoxypropyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 14559197
(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4R,5S)-5-[(1S)-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol
CID 23242980
(1R)-1-[(4R,5S)-5-[(2S)-1-benzyl-3,6-dihydro-2H-pyridin-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[tert-butyl(dimethyl)silyl]oxyethanol
CID 71613137
2-[tert-butyl(dimethyl)silyl]oxy-1-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol
CID 72993760
(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5S)-5-[hydroxy-(4-methoxyphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol
CID 11774280
(S)-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethanol
CID 101493912
(1S,2R,6S,8S,9R)-N-benzyl-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
CID 124766563
(2S,5R)-4-(benzenesulfonyl)-2,5-bis[(4S,5S)-5-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]hexan-3-ol
CID 10898068
2-dimethoxyphosphoryl-1-[(4R)-5-[(1R)-1-hydroxy-2-phenylmethoxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanone
CID 123135743
trans-(2S,3S)-N-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-2,3-diphenylcyclopropane-1-carboxamide
CID 11235965
(2R)-2-benzyl-3-[tert-butyl(dimethyl)silyl]oxypropanoic acid
CID 129403826
[(4S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 18647944

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-N-benzyl-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolane-4-carboxamide?
The IUPAC name of (4S,5S)-N-benzyl-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolane-4-carboxamide (CID 101096885) is (4S,5S)-N-benzyl-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolane-4-carboxamide.
What is the SMILES notation for (4S,5S)-N-benzyl-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolane-4-carboxamide?
The canonical SMILES for (4S,5S)-N-benzyl-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolane-4-carboxamide is CC1(C)O[C@@H]([C@H](O)CO[Si](C)(C)C(C)(C)C)[C@@H](C(=O)NCc2ccccc2)O1.
What is the InChIKey of (4S,5S)-N-benzyl-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolane-4-carboxamide?
The InChIKey is NUBTYTDCRMOEJV-SQNIBIBYSA-N. The full InChI is InChI=1S/C21H35NO5Si/c1-20(2,3)28(6,7)25-14-16(23)17-18(27-21(4,5)26-17)19(24)22-13-15-11-9-8-10-12-15/h8-12,16-18,23H,13-14H2,1-7H3,(H,22,24)/t16-,17+,18+/m1/s1.
What are the key properties of (4S,5S)-N-benzyl-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolane-4-carboxamide?
(4S,5S)-N-benzyl-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolane-4-carboxamide has a molecular weight of 409.60 g/mol, XLogP of 3.21, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-N-benzyl-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolane-4-carboxamide is sourced from PubChem (CID 101096885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).