tert-butyl N-[7-[1-[(3R)-3-[tert-butyl(diphenyl)silyl]oxypyrrolidin-1-yl]ethyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]carbamate

C38H52N2O3Si — CID 168876622

IUPACtert-butyl N-[7-[1-[(3R)-3-[tert-butyl(diphenyl)silyl]oxypyrrolidin-1-yl]ethyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]carbamate
SMILESCC(C1CCc2ccc(NC(=O)OC(C)(C)C)cc2CC1)N1CC[C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C1
InChIInChI=1S/C38H52N2O3Si/c1-28(29-18-20-30-22-23-32(26-31(30)21-19-29)39-36(41)42-37(2,3)4)40-25-24-33(27-40)43-44(38(5,6)7,34-14-10-8-11-15-34)35-16-12-9-13-17-35/h8-17,22-23,26,28-29,33H,18-21,24-25,27H2,1-7H3,(H,39,41)/t28?,29?,33-/m1/s1
InChIKeyHCYKICWQVHVCKB-RSMFCRCASA-N
MW612.93 g/mol
LogP7.57
Rot. Bonds7

About tert-butyl N-[7-[1-[(3R)-3-[tert-butyl(diphenyl)silyl]oxypyrrolidin-1-yl]ethyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]carbamate

tert-butyl N-[7-[1-[(3R)-3-[tert-butyl(diphenyl)silyl]oxypyrrolidin-1-yl]ethyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]carbamate (PubChem CID 168876622) has the molecular formula C38H52N2O3Si and a molecular weight of 612.93 g/mol. Its IUPAC name is tert-butyl N-[7-[1-[(3R)-3-[tert-butyl(diphenyl)silyl]oxypyrrolidin-1-yl]ethyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[7-[1-[(3R)-3-[tert-butyl(diphenyl)silyl]oxypyrrolidin-1-yl]ethyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]carbamate
PubChem CID168876622
Molecular FormulaC38H52N2O3Si
Molecular Weight612.93 g/mol
Exact Mass612.37
IUPAC Nametert-butyl N-[7-[1-[(3R)-3-[tert-butyl(diphenyl)silyl]oxypyrrolidin-1-yl]ethyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]carbamate
SMILESCC(C1CCc2ccc(NC(=O)OC(C)(C)C)cc2CC1)N1CC[C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C1
InChIInChI=1S/C38H52N2O3Si/c1-28(29-18-20-30-22-23-32(26-31(30)21-19-29)39-36(41)42-37(2,3)4)40-25-24-33(27-40)43-44(38(5,6)7,34-14-10-8-11-15-34)35-16-12-9-13-17-35/h8-17,22-23,26,28-29,33H,18-21,24-25,27H2,1-7H3,(H,39,41)/t28?,29?,33-/m1/s1
InChIKeyHCYKICWQVHVCKB-RSMFCRCASA-N
XLogP7.57
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.93
LogP ≤ 57.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl N-[7-[1-[(3R)-3-[tert-butyl(diphenyl)silyl]oxypyrrolidin-1-yl]ethyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-(7-acetyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)carbamate
CID 168876766
tert-butyl N-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)carbamate
CID 134368267
tert-butyl 5-[tert-butyl(diphenyl)silyl]oxy-2-oxopiperidine-1-carboxylate
CID 131747989
propan-2-yl 4-[tert-butyl(diphenyl)silyl]oxycyclohexane-1-carboxylate
CID 71016910
methyl (5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-hydroxycyclohexene-1-carboxylate
CID 54720201
tert-butyl N-[1-(4-hydroxybutan-2-ylamino)-2,3-dihydro-1H-inden-5-yl]carbamate
CID 103911992
tert-butyl N-[1-(pentan-2-ylamino)-2,3-dihydro-1H-inden-5-yl]carbamate
CID 103730984
(2R,4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 169225341
tert-butyl N-[1-[(2-methylpropan-2-yl)oxyamino]-2,3-dihydro-1H-inden-5-yl]carbamate
CID 103867686
1-O-tert-butyl 2-O-methyl (2S)-3-[tert-butyl(diphenyl)silyl]oxypyrrolidine-1,2-dicarboxylate
CID 143106522
1-O-tert-butyl 2-O-methyl (1R,2S,4S)-4-[tert-butyl(diphenyl)silyl]oxycyclohexane-1,2-dicarboxylate
CID 162424135
3-[tert-butyl(diphenyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 85218514

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[7-[1-[(3R)-3-[tert-butyl(diphenyl)silyl]oxypyrrolidin-1-yl]ethyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]carbamate?
The IUPAC name of tert-butyl N-[7-[1-[(3R)-3-[tert-butyl(diphenyl)silyl]oxypyrrolidin-1-yl]ethyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]carbamate (CID 168876622) is tert-butyl N-[7-[1-[(3R)-3-[tert-butyl(diphenyl)silyl]oxypyrrolidin-1-yl]ethyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[7-[1-[(3R)-3-[tert-butyl(diphenyl)silyl]oxypyrrolidin-1-yl]ethyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[7-[1-[(3R)-3-[tert-butyl(diphenyl)silyl]oxypyrrolidin-1-yl]ethyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]carbamate is CC(C1CCc2ccc(NC(=O)OC(C)(C)C)cc2CC1)N1CC[C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[7-[1-[(3R)-3-[tert-butyl(diphenyl)silyl]oxypyrrolidin-1-yl]ethyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]carbamate?
The InChIKey is HCYKICWQVHVCKB-RSMFCRCASA-N. The full InChI is InChI=1S/C38H52N2O3Si/c1-28(29-18-20-30-22-23-32(26-31(30)21-19-29)39-36(41)42-37(2,3)4)40-25-24-33(27-40)43-44(38(5,6)7,34-14-10-8-11-15-34)35-16-12-9-13-17-35/h8-17,22-23,26,28-29,33H,18-21,24-25,27H2,1-7H3,(H,39,41)/t28?,29?,33-/m1/s1.
What are the key properties of tert-butyl N-[7-[1-[(3R)-3-[tert-butyl(diphenyl)silyl]oxypyrrolidin-1-yl]ethyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]carbamate?
tert-butyl N-[7-[1-[(3R)-3-[tert-butyl(diphenyl)silyl]oxypyrrolidin-1-yl]ethyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]carbamate has a molecular weight of 612.93 g/mol, XLogP of 7.57, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[7-[1-[(3R)-3-[tert-butyl(diphenyl)silyl]oxypyrrolidin-1-yl]ethyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]carbamate is sourced from PubChem (CID 168876622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).