tert-butyl N-[(2S)-3-[[(E)-3-amino-2-bromoprop-2-enylidene]amino]-2-[tert-butyl(dimethyl)silyl]oxypropyl]carbamate

C17H34BrN3O3Si — CID 155642130

IUPACtert-butyl N-[(2S)-3-[[(E)-3-amino-2-bromoprop-2-enylidene]amino]-2-[tert-butyl(dimethyl)silyl]oxypropyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@@H](C/N=C/C(Br)=C\N)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H34BrN3O3Si/c1-16(2,3)23-15(22)21-12-14(11-20-10-13(18)9-19)24-25(7,8)17(4,5)6/h9-10,14H,11-12,19H2,1-8H3,(H,21,22)/b13-9+,20-10+/t14-/m1/s1
InChIKeyCPZBHEYZYWOVOI-CEMJFQKRSA-N
MW436.47 g/mol
LogP4.17
Rot. Bonds7

About tert-butyl N-[(2S)-3-[[(E)-3-amino-2-bromoprop-2-enylidene]amino]-2-[tert-butyl(dimethyl)silyl]oxypropyl]carbamate

tert-butyl N-[(2S)-3-[[(E)-3-amino-2-bromoprop-2-enylidene]amino]-2-[tert-butyl(dimethyl)silyl]oxypropyl]carbamate (PubChem CID 155642130) has the molecular formula C17H34BrN3O3Si and a molecular weight of 436.47 g/mol. Its IUPAC name is tert-butyl N-[(2S)-3-[[(E)-3-amino-2-bromoprop-2-enylidene]amino]-2-[tert-butyl(dimethyl)silyl]oxypropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-3-[[(E)-3-amino-2-bromoprop-2-enylidene]amino]-2-[tert-butyl(dimethyl)silyl]oxypropyl]carbamate
PubChem CID155642130
Molecular FormulaC17H34BrN3O3Si
Molecular Weight436.47 g/mol
Exact Mass435.16
IUPAC Nametert-butyl N-[(2S)-3-[[(E)-3-amino-2-bromoprop-2-enylidene]amino]-2-[tert-butyl(dimethyl)silyl]oxypropyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@@H](C/N=C/C(Br)=C\N)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H34BrN3O3Si/c1-16(2,3)23-15(22)21-12-14(11-20-10-13(18)9-19)24-25(7,8)17(4,5)6/h9-10,14H,11-12,19H2,1-8H3,(H,21,22)/b13-9+,20-10+/t14-/m1/s1
InChIKeyCPZBHEYZYWOVOI-CEMJFQKRSA-N
XLogP4.17
TPSA85.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.47
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxypropyl]carbamate
CID 140880873
tert-butyl N-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxypropyl]carbamate
CID 140880863
2,2,2-trichloroethyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 11113362
tert-butyl N-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydrazinyl-3-oxopropyl]carbamate
CID 153328579
[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate
CID 140880816
tert-butyl N-[3-[tert-butyl(dimethyl)silyl]oxypent-4-enyl]carbamate
CID 156749640
tert-butyl N-[3-[(3-amino-6-methoxy-2-pyridinyl)amino]-2-[tert-butyl(dimethyl)silyl]oxypropyl]carbamate
CID 68628541
tert-butyl N-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-pyridin-4-ylethyl]carbamate
CID 175783177
benzyl N-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate
CID 135024237
[tert-butyl(dimethyl)silyl] 3-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pent-4-enoate
CID 11725893
tert-butyl N-[(4R,6E,8S)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]undeca-6,10-dienyl]carbamate
CID 53248482
tert-butyl N-[2-amino-2-[tert-butyl(dimethyl)silyl]oxyacetyl]carbamate
CID 139606123

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-3-[[(E)-3-amino-2-bromoprop-2-enylidene]amino]-2-[tert-butyl(dimethyl)silyl]oxypropyl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-3-[[(E)-3-amino-2-bromoprop-2-enylidene]amino]-2-[tert-butyl(dimethyl)silyl]oxypropyl]carbamate (CID 155642130) is tert-butyl N-[(2S)-3-[[(E)-3-amino-2-bromoprop-2-enylidene]amino]-2-[tert-butyl(dimethyl)silyl]oxypropyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-3-[[(E)-3-amino-2-bromoprop-2-enylidene]amino]-2-[tert-butyl(dimethyl)silyl]oxypropyl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-3-[[(E)-3-amino-2-bromoprop-2-enylidene]amino]-2-[tert-butyl(dimethyl)silyl]oxypropyl]carbamate is CC(C)(C)OC(=O)NC[C@@H](C/N=C/C(Br)=C\N)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-3-[[(E)-3-amino-2-bromoprop-2-enylidene]amino]-2-[tert-butyl(dimethyl)silyl]oxypropyl]carbamate?
The InChIKey is CPZBHEYZYWOVOI-CEMJFQKRSA-N. The full InChI is InChI=1S/C17H34BrN3O3Si/c1-16(2,3)23-15(22)21-12-14(11-20-10-13(18)9-19)24-25(7,8)17(4,5)6/h9-10,14H,11-12,19H2,1-8H3,(H,21,22)/b13-9+,20-10+/t14-/m1/s1.
What are the key properties of tert-butyl N-[(2S)-3-[[(E)-3-amino-2-bromoprop-2-enylidene]amino]-2-[tert-butyl(dimethyl)silyl]oxypropyl]carbamate?
tert-butyl N-[(2S)-3-[[(E)-3-amino-2-bromoprop-2-enylidene]amino]-2-[tert-butyl(dimethyl)silyl]oxypropyl]carbamate has a molecular weight of 436.47 g/mol, XLogP of 4.17, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-3-[[(E)-3-amino-2-bromoprop-2-enylidene]amino]-2-[tert-butyl(dimethyl)silyl]oxypropyl]carbamate is sourced from PubChem (CID 155642130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).