benzyl N-[(1S,3R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-phenylseleninylcyclohept-4-en-1-yl]carbamate

C27H37NO4SeSi — CID 11757189

IUPACbenzyl N-[(1S,3R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-phenylseleninylcyclohept-4-en-1-yl]carbamate
SMILESCC(C)(C)[Si](C)(C)O[C@H]1C=C[C@H]([Se](=O)c2ccccc2)C[C@@H](NC(=O)OCc2ccccc2)C1
InChIInChI=1S/C27H37NO4SeSi/c1-27(2,3)34(4,5)32-23-16-17-25(33(30)24-14-10-7-11-15-24)19-22(18-23)28-26(29)31-20-21-12-8-6-9-13-21/h6-17,22-23,25H,18-20H2,1-5H3,(H,28,29)/t22-,23-,25-,33?/m0/s1
InChIKeySCRPTEABWYWBAW-GGXACUEYSA-N
MW546.64 g/mol
LogP5.72
Rot. Bonds7

About benzyl N-[(1S,3R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-phenylseleninylcyclohept-4-en-1-yl]carbamate

benzyl N-[(1S,3R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-phenylseleninylcyclohept-4-en-1-yl]carbamate (PubChem CID 11757189) has the molecular formula C27H37NO4SeSi and a molecular weight of 546.64 g/mol. Its IUPAC name is benzyl N-[(1S,3R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-phenylseleninylcyclohept-4-en-1-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1S,3R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-phenylseleninylcyclohept-4-en-1-yl]carbamate
PubChem CID11757189
Molecular FormulaC27H37NO4SeSi
Molecular Weight546.64 g/mol
Exact Mass547.17
IUPAC Namebenzyl N-[(1S,3R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-phenylseleninylcyclohept-4-en-1-yl]carbamate
SMILESCC(C)(C)[Si](C)(C)O[C@H]1C=C[C@H]([Se](=O)c2ccccc2)C[C@@H](NC(=O)OCc2ccccc2)C1
InChIInChI=1S/C27H37NO4SeSi/c1-27(2,3)34(4,5)32-23-16-17-25(33(30)24-14-10-7-11-15-24)19-22(18-23)28-26(29)31-20-21-12-8-6-9-13-21/h6-17,22-23,25H,18-20H2,1-5H3,(H,28,29)/t22-,23-,25-,33?/m0/s1
InChIKeySCRPTEABWYWBAW-GGXACUEYSA-N
XLogP5.72
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.64
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

benzyl N-[(1S,3R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-phenylselanylcyclohept-4-en-1-yl]carbamate
CID 10437033
benzyl N-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxycarbonylamino]cyclohexyl]carbamate
CID 142754448
benzyl N-[3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 102080822
benzyl N-(3-iodocyclobutyl)carbamate
CID 177035256
benzyl N-(3-aminocyclobutyl)carbamate;hydrochloride
CID 122164408
benzyl N-[(1S,2R)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]cyclopropyl]carbamate
CID 148595263
benzyl N-[(1S,2S,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methylcyclopentyl]carbamate
CID 10918212
benzyl N-[(3aS,7S,8aS)-5-hydroxy-2,2-dimethyl-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,3]dioxol-7-yl]carbamate
CID 10314893
benzyl N-[(1S,2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-prop-1-enylcyclohexyl]carbamate
CID 91459169
benzyl N-(1-oxaspiro[2.5]octan-6-yl)carbamate
CID 15932630
benzyl N-[(3R,5R)-1-tert-butyl-5-phenylpiperidin-3-yl]carbamate
CID 118413200
[(3R,6S)-6-(phenylmethoxycarbonylamino)-3,6-dihydro-2H-pyran-3-yl] acetate
CID 102074961

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1S,3R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-phenylseleninylcyclohept-4-en-1-yl]carbamate?
The IUPAC name of benzyl N-[(1S,3R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-phenylseleninylcyclohept-4-en-1-yl]carbamate (CID 11757189) is benzyl N-[(1S,3R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-phenylseleninylcyclohept-4-en-1-yl]carbamate.
What is the SMILES notation for benzyl N-[(1S,3R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-phenylseleninylcyclohept-4-en-1-yl]carbamate?
The canonical SMILES for benzyl N-[(1S,3R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-phenylseleninylcyclohept-4-en-1-yl]carbamate is CC(C)(C)[Si](C)(C)O[C@H]1C=C[C@H]([Se](=O)c2ccccc2)C[C@@H](NC(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl N-[(1S,3R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-phenylseleninylcyclohept-4-en-1-yl]carbamate?
The InChIKey is SCRPTEABWYWBAW-GGXACUEYSA-N. The full InChI is InChI=1S/C27H37NO4SeSi/c1-27(2,3)34(4,5)32-23-16-17-25(33(30)24-14-10-7-11-15-24)19-22(18-23)28-26(29)31-20-21-12-8-6-9-13-21/h6-17,22-23,25H,18-20H2,1-5H3,(H,28,29)/t22-,23-,25-,33?/m0/s1.
What are the key properties of benzyl N-[(1S,3R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-phenylseleninylcyclohept-4-en-1-yl]carbamate?
benzyl N-[(1S,3R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-phenylseleninylcyclohept-4-en-1-yl]carbamate has a molecular weight of 546.64 g/mol, XLogP of 5.72, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1S,3R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-phenylseleninylcyclohept-4-en-1-yl]carbamate is sourced from PubChem (CID 11757189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).