tert-butyl N-[3-[(3aR,4R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]propyl]carbamate

C22H44N2O5Si — CID 24813001

IUPACtert-butyl N-[3-[(3aR,4R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCN1C[C@@H]2OC(C)(C)O[C@@H]2[C@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H44N2O5Si/c1-20(2,3)29-19(25)23-12-11-13-24-14-17-18(28-22(7,8)27-17)16(24)15-26-30(9,10)21(4,5)6/h16-18H,11-15H2,1-10H3,(H,23,25)/t16-,17+,18-/m1/s1
InChIKeyIFLXNEVBYNTSFY-FGTMMUONSA-N
MW444.69 g/mol
LogP4.13
Rot. Bonds7

About tert-butyl N-[3-[(3aR,4R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]propyl]carbamate

tert-butyl N-[3-[(3aR,4R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]propyl]carbamate (PubChem CID 24813001) has the molecular formula C22H44N2O5Si and a molecular weight of 444.69 g/mol. Its IUPAC name is tert-butyl N-[3-[(3aR,4R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(3aR,4R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]propyl]carbamate
PubChem CID24813001
Molecular FormulaC22H44N2O5Si
Molecular Weight444.69 g/mol
Exact Mass444.30
IUPAC Nametert-butyl N-[3-[(3aR,4R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCN1C[C@@H]2OC(C)(C)O[C@@H]2[C@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H44N2O5Si/c1-20(2,3)29-19(25)23-12-11-13-24-14-17-18(28-22(7,8)27-17)16(24)15-26-30(9,10)21(4,5)6/h16-18H,11-15H2,1-10H3,(H,23,25)/t16-,17+,18-/m1/s1
InChIKeyIFLXNEVBYNTSFY-FGTMMUONSA-N
XLogP4.13
TPSA69.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.69
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3aS,6R,6aS)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-formyloxy-2,2-dimethyl-6,6a-dihydro-5H-[1,3]dioxolo[4,5-b]pyrrole-4-carboxylate
CID 71819199
ethyl (3aR,4S,6R,6aS)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(ethoxycarbonylamino)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 134918397
tert-butyl (3aS,5R,6R,6aS)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-formyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydro-[1,3]dioxolo[4,5-b]pyrrole-4-carboxylate
CID 10598808
tert-butyl (3aR,6R,6aR)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-formyloxy-2,2-dimethyl-6,6a-dihydro-5H-[1,3]dioxolo[4,5-b]pyrrole-4-carboxylate
CID 71819197
tert-butyl (3aR,4R,6aS)-4-[[(S)-[tert-butyl(dimethyl)silyl]-cyanomethoxy]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 18336798
methyl N-[(3aR,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]carbamate
CID 59671234
tert-butyl (3aS,4S,6R,6aR)-4-(2-aminoethyl)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2,3a-trimethyl-6,6a-dihydro-4H-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 66641805
tert-butyl (4S)-2,2-dimethyl-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-tri(propan-2-yl)silyloxypropyl]-1,3-oxazolidine-3-carboxylate
CID 171762461
tert-butyl (6R)-4-bromo-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 173587583
tert-butyl (3aS,5S,6R,6aS)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-formyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydro-[1,3]dioxolo[4,5-b]pyrrole-4-carboxylate
CID 10694007
tert-butyl (3aR,4R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 11079610
tert-butyl (3aR,4R,6S,6aS)-6-(2-aminoethyl)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 24812999

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(3aR,4R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[(3aR,4R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]propyl]carbamate (CID 24813001) is tert-butyl N-[3-[(3aR,4R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[(3aR,4R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[(3aR,4R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]propyl]carbamate is CC(C)(C)OC(=O)NCCCN1C[C@@H]2OC(C)(C)O[C@@H]2[C@H]1CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl N-[3-[(3aR,4R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]propyl]carbamate?
The InChIKey is IFLXNEVBYNTSFY-FGTMMUONSA-N. The full InChI is InChI=1S/C22H44N2O5Si/c1-20(2,3)29-19(25)23-12-11-13-24-14-17-18(28-22(7,8)27-17)16(24)15-26-30(9,10)21(4,5)6/h16-18H,11-15H2,1-10H3,(H,23,25)/t16-,17+,18-/m1/s1.
What are the key properties of tert-butyl N-[3-[(3aR,4R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]propyl]carbamate?
tert-butyl N-[3-[(3aR,4R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]propyl]carbamate has a molecular weight of 444.69 g/mol, XLogP of 4.13, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[(3aR,4R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]propyl]carbamate is sourced from PubChem (CID 24813001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).