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

C27H37NO3SeSi — CID 10437033

IUPACbenzyl N-[(1S,3R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-phenylselanylcyclohept-4-en-1-yl]carbamate
SMILESCC(C)(C)[Si](C)(C)O[C@H]1C=C[C@H]([Se]c2ccccc2)C[C@@H](NC(=O)OCc2ccccc2)C1
InChIInChI=1S/C27H37NO3SeSi/c1-27(2,3)33(4,5)31-23-16-17-25(32-24-14-10-7-11-15-24)19-22(18-23)28-26(29)30-20-21-12-8-6-9-13-21/h6-17,22-23,25H,18-20H2,1-5H3,(H,28,29)/t22-,23-,25-/m0/s1
InChIKeyQWDQIQWQUZHFQY-LSQMVHIFSA-N
MW530.64 g/mol
LogP5.84
Rot. Bonds7

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

benzyl N-[(1S,3R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-phenylselanylcyclohept-4-en-1-yl]carbamate (PubChem CID 10437033) has the molecular formula C27H37NO3SeSi and a molecular weight of 530.64 g/mol. Its IUPAC name is benzyl N-[(1S,3R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-phenylselanylcyclohept-4-en-1-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1S,3R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-phenylselanylcyclohept-4-en-1-yl]carbamate
PubChem CID10437033
Molecular FormulaC27H37NO3SeSi
Molecular Weight530.64 g/mol
Exact Mass531.17
IUPAC Namebenzyl N-[(1S,3R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-phenylselanylcyclohept-4-en-1-yl]carbamate
SMILESCC(C)(C)[Si](C)(C)O[C@H]1C=C[C@H]([Se]c2ccccc2)C[C@@H](NC(=O)OCc2ccccc2)C1
InChIInChI=1S/C27H37NO3SeSi/c1-27(2,3)33(4,5)31-23-16-17-25(32-24-14-10-7-11-15-24)19-22(18-23)28-26(29)30-20-21-12-8-6-9-13-21/h6-17,22-23,25H,18-20H2,1-5H3,(H,28,29)/t22-,23-,25-/m0/s1
InChIKeyQWDQIQWQUZHFQY-LSQMVHIFSA-N
XLogP5.84
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.64
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-phenylseleninylcyclohept-4-en-1-yl]carbamate
CID 11757189
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
tert-butyl 5-(phenylmethoxycarbonylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 77410972
benzyl N-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]cyclobutyl]carbamate
CID 107241414
benzyl N-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclobutyl]carbamate
CID 176911085
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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1S,3R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-phenylselanylcyclohept-4-en-1-yl]carbamate?
The IUPAC name of benzyl N-[(1S,3R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-phenylselanylcyclohept-4-en-1-yl]carbamate (CID 10437033) is benzyl N-[(1S,3R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-phenylselanylcyclohept-4-en-1-yl]carbamate.
What is the SMILES notation for benzyl N-[(1S,3R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-phenylselanylcyclohept-4-en-1-yl]carbamate?
The canonical SMILES for benzyl N-[(1S,3R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-phenylselanylcyclohept-4-en-1-yl]carbamate is CC(C)(C)[Si](C)(C)O[C@H]1C=C[C@H]([Se]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-phenylselanylcyclohept-4-en-1-yl]carbamate?
The InChIKey is QWDQIQWQUZHFQY-LSQMVHIFSA-N. The full InChI is InChI=1S/C27H37NO3SeSi/c1-27(2,3)33(4,5)31-23-16-17-25(32-24-14-10-7-11-15-24)19-22(18-23)28-26(29)30-20-21-12-8-6-9-13-21/h6-17,22-23,25H,18-20H2,1-5H3,(H,28,29)/t22-,23-,25-/m0/s1.
What are the key properties of benzyl N-[(1S,3R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-phenylselanylcyclohept-4-en-1-yl]carbamate?
benzyl N-[(1S,3R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-phenylselanylcyclohept-4-en-1-yl]carbamate has a molecular weight of 530.64 g/mol, XLogP of 5.84, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1S,3R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-phenylselanylcyclohept-4-en-1-yl]carbamate is sourced from PubChem (CID 10437033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).