benzyl (3R,4S,7R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-3-(phenylmethoxycarbonylamino)-2,3,4,7-tetrahydroazepine-1-carboxylate

C30H42N2O5Si — CID 155622770

IUPACbenzyl (3R,4S,7R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-3-(phenylmethoxycarbonylamino)-2,3,4,7-tetrahydroazepine-1-carboxylate
SMILESC[C@H]1C=C[C@H](CO[Si](C)(C)C(C)(C)C)N(C(=O)OCc2ccccc2)C[C@@H]1NC(=O)OCc1ccccc1
InChIInChI=1S/C30H42N2O5Si/c1-23-17-18-26(22-37-38(5,6)30(2,3)4)32(29(34)36-21-25-15-11-8-12-16-25)19-27(23)31-28(33)35-20-24-13-9-7-10-14-24/h7-18,23,26-27H,19-22H2,1-6H3,(H,31,33)/t23-,26+,27-/m0/s1
InChIKeyBPXJFNLXRJDTQO-RNJDCESWSA-N
MW538.76 g/mol
LogP6.52
Rot. Bonds8

About benzyl (3R,4S,7R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-3-(phenylmethoxycarbonylamino)-2,3,4,7-tetrahydroazepine-1-carboxylate

benzyl (3R,4S,7R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-3-(phenylmethoxycarbonylamino)-2,3,4,7-tetrahydroazepine-1-carboxylate (PubChem CID 155622770) has the molecular formula C30H42N2O5Si and a molecular weight of 538.76 g/mol. Its IUPAC name is benzyl (3R,4S,7R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-3-(phenylmethoxycarbonylamino)-2,3,4,7-tetrahydroazepine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3R,4S,7R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-3-(phenylmethoxycarbonylamino)-2,3,4,7-tetrahydroazepine-1-carboxylate
PubChem CID155622770
Molecular FormulaC30H42N2O5Si
Molecular Weight538.76 g/mol
Exact Mass538.29
IUPAC Namebenzyl (3R,4S,7R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-3-(phenylmethoxycarbonylamino)-2,3,4,7-tetrahydroazepine-1-carboxylate
SMILESC[C@H]1C=C[C@H](CO[Si](C)(C)C(C)(C)C)N(C(=O)OCc2ccccc2)C[C@@H]1NC(=O)OCc1ccccc1
InChIInChI=1S/C30H42N2O5Si/c1-23-17-18-26(22-37-38(5,6)30(2,3)4)32(29(34)36-21-25-15-11-8-12-16-25)19-27(23)31-28(33)35-20-24-13-9-7-10-14-24/h7-18,23,26-27H,19-22H2,1-6H3,(H,31,33)/t23-,26+,27-/m0/s1
InChIKeyBPXJFNLXRJDTQO-RNJDCESWSA-N
XLogP6.52
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.76
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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,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 (4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxo-1,3-oxazolidine-3-carboxylate
CID 102150396
benzyl 6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-azaspiro[2.4]heptane-5-carboxylate
CID 171372709
benzyl N-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxycarbonylamino]cyclohexyl]carbamate
CID 142754448
benzyl N-[(1S,4R,5S,7S)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,8-dioxabicyclo[3.2.1]oct-2-en-4-yl]carbamate
CID 101133628
benzyl (3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-hydroxy-7-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 11846416
benzyl (3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxopiperidine-1-carboxylate
CID 52915467
benzyl (3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-cyanopiperazine-1-carboxylate
CID 140869942
benzyl N-[(3S,4S)-1-tert-butyl-4-hydroxypyrrolidin-3-yl]carbamate
CID 130205686
(3R,4R)-3-acetyloxy-2-tert-butyl-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylic acid
CID 67442866
benzyl (7R)-7-methyl-3-(phenylmethoxycarbonylamino)-2,3,4,7-tetrahydroazepine-1-carboxylate
CID 163235213

Frequently Asked Questions

What is the IUPAC name of benzyl (3R,4S,7R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-3-(phenylmethoxycarbonylamino)-2,3,4,7-tetrahydroazepine-1-carboxylate?
The IUPAC name of benzyl (3R,4S,7R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-3-(phenylmethoxycarbonylamino)-2,3,4,7-tetrahydroazepine-1-carboxylate (CID 155622770) is benzyl (3R,4S,7R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-3-(phenylmethoxycarbonylamino)-2,3,4,7-tetrahydroazepine-1-carboxylate.
What is the SMILES notation for benzyl (3R,4S,7R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-3-(phenylmethoxycarbonylamino)-2,3,4,7-tetrahydroazepine-1-carboxylate?
The canonical SMILES for benzyl (3R,4S,7R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-3-(phenylmethoxycarbonylamino)-2,3,4,7-tetrahydroazepine-1-carboxylate is C[C@H]1C=C[C@H](CO[Si](C)(C)C(C)(C)C)N(C(=O)OCc2ccccc2)C[C@@H]1NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl (3R,4S,7R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-3-(phenylmethoxycarbonylamino)-2,3,4,7-tetrahydroazepine-1-carboxylate?
The InChIKey is BPXJFNLXRJDTQO-RNJDCESWSA-N. The full InChI is InChI=1S/C30H42N2O5Si/c1-23-17-18-26(22-37-38(5,6)30(2,3)4)32(29(34)36-21-25-15-11-8-12-16-25)19-27(23)31-28(33)35-20-24-13-9-7-10-14-24/h7-18,23,26-27H,19-22H2,1-6H3,(H,31,33)/t23-,26+,27-/m0/s1.
What are the key properties of benzyl (3R,4S,7R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-3-(phenylmethoxycarbonylamino)-2,3,4,7-tetrahydroazepine-1-carboxylate?
benzyl (3R,4S,7R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-3-(phenylmethoxycarbonylamino)-2,3,4,7-tetrahydroazepine-1-carboxylate has a molecular weight of 538.76 g/mol, XLogP of 6.52, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R,4S,7R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-3-(phenylmethoxycarbonylamino)-2,3,4,7-tetrahydroazepine-1-carboxylate is sourced from PubChem (CID 155622770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).