benzyl N-[4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]carbamate

C22H35NO5Si — CID 86630234

IUPACbenzyl N-[4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]carbamate
SMILESCC1(C)OC2C(NC(=O)OCc3ccccc3)CC(O[Si](C)(C)C(C)(C)C)C2O1
InChIInChI=1S/C22H35NO5Si/c1-21(2,3)29(6,7)28-17-13-16(18-19(17)27-22(4,5)26-18)23-20(24)25-14-15-11-9-8-10-12-15/h8-12,16-19H,13-14H2,1-7H3,(H,23,24)
InChIKeyGOHJXVVVDDTCFF-UHFFFAOYSA-N
MW421.61 g/mol
LogP4.60
Rot. Bonds5

About benzyl N-[4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]carbamate

benzyl N-[4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]carbamate (PubChem CID 86630234) has the molecular formula C22H35NO5Si and a molecular weight of 421.61 g/mol. Its IUPAC name is benzyl N-[4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]carbamate
PubChem CID86630234
Molecular FormulaC22H35NO5Si
Molecular Weight421.61 g/mol
Exact Mass421.23
IUPAC Namebenzyl N-[4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]carbamate
SMILESCC1(C)OC2C(NC(=O)OCc3ccccc3)CC(O[Si](C)(C)C(C)(C)C)C2O1
InChIInChI=1S/C22H35NO5Si/c1-21(2,3)29(6,7)28-17-13-16(18-19(17)27-22(4,5)26-18)23-20(24)25-14-15-11-9-8-10-12-15/h8-12,16-19H,13-14H2,1-7H3,(H,23,24)
InChIKeyGOHJXVVVDDTCFF-UHFFFAOYSA-N
XLogP4.60
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.61
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Benzyl ((3aS,4R,6S,6aR)-6-hydroxy-2,2-dimethyltetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl)carbamate
CID 12096654
Carbamic acid, N-[(3aS,4R,6S,6aR)-tetrahydro-6-hydroxy-2,2-dimethyl-4H-cyclopenta-1,3-dioxol-4-yl]-, phenylmethyl ester
CID 155887637
benzyl N-[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]carbamate
CID 348068
CarbaMicacid,N-[(3aS,4R,6S,6aR)-tetrahydro-6-hydroxy-2,2-diMethyl-4H-cyclopenta-1,3-dioxol-4-yl]-,phenylMethyl ester
CID 21035776
benzyl N-[(3aS,4R,5R,6S,6aS)-5-fluoro-4-(2-hydroxyethoxy)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]carbamate
CID 71264547
benzyl N-[(4R,5R,6S,6aS)-5-fluoro-4-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]carbamate
CID 71264558
ethyl 2-[[(3aS,4R,5R,6S,6aS)-5-fluoro-2,2-dimethyl-6-(phenylmethoxycarbonylamino)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]acetate
CID 71264559
benzyl N-[(4S,6R,6aS)-4-(3-butoxy-2-fluoropropoxy)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]carbamate
CID 71264562
tert-butyl N-[(3aS,4R,6S,6aR)-6-[[tert-butyl(dimethyl)silyl]oxy-(3,4-difluorophenyl)methyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]carbamate
CID 140822049
[(3aS,4R,6S,6aR)-6-[[tert-butyl(dimethyl)silyl]oxy-(3,4-difluorophenyl)methyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]carbamic acid
CID 173797176
tert-butyl N-[(2S,5S)-5-[tert-butyl(diphenyl)silyl]oxy-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylmethoxypentan-2-yl]carbamate
CID 11239171
benzyl N-[(4R,5S,6S)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-6-[(E)-prop-1-enyl]-1,3-dioxan-5-yl]carbamate
CID 60194958

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]carbamate?
The IUPAC name of benzyl N-[4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]carbamate (CID 86630234) is benzyl N-[4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]carbamate.
What is the SMILES notation for benzyl N-[4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]carbamate?
The canonical SMILES for benzyl N-[4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]carbamate is CC1(C)OC2C(NC(=O)OCc3ccccc3)CC(O[Si](C)(C)C(C)(C)C)C2O1.
What is the InChIKey of benzyl N-[4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]carbamate?
The InChIKey is GOHJXVVVDDTCFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35NO5Si/c1-21(2,3)29(6,7)28-17-13-16(18-19(17)27-22(4,5)26-18)23-20(24)25-14-15-11-9-8-10-12-15/h8-12,16-19H,13-14H2,1-7H3,(H,23,24).
What are the key properties of benzyl N-[4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]carbamate?
benzyl N-[4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]carbamate has a molecular weight of 421.61 g/mol, XLogP of 4.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]carbamate is sourced from PubChem (CID 86630234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).