tert-butyl N-[(2R)-1-[cyano(cyclopropyl)amino]-1-oxo-3-trimethylsilylpropan-2-yl]carbamate

C15H27N3O3Si — CID 87932106

IUPACtert-butyl N-[(2R)-1-[cyano(cyclopropyl)amino]-1-oxo-3-trimethylsilylpropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](C[Si](C)(C)C)C(=O)N(C#N)C1CC1
InChIInChI=1S/C15H27N3O3Si/c1-15(2,3)21-14(20)17-12(9-22(4,5)6)13(19)18(10-16)11-7-8-11/h11-12H,7-9H2,1-6H3,(H,17,20)/t12-/m0/s1
InChIKeyLZTZHJGNBKBRQI-LBPRGKRZSA-N
MW325.49 g/mol
LogP2.69
Rot. Bonds5

About tert-butyl N-[(2R)-1-[cyano(cyclopropyl)amino]-1-oxo-3-trimethylsilylpropan-2-yl]carbamate

tert-butyl N-[(2R)-1-[cyano(cyclopropyl)amino]-1-oxo-3-trimethylsilylpropan-2-yl]carbamate (PubChem CID 87932106) has the molecular formula C15H27N3O3Si and a molecular weight of 325.49 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-[cyano(cyclopropyl)amino]-1-oxo-3-trimethylsilylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-[cyano(cyclopropyl)amino]-1-oxo-3-trimethylsilylpropan-2-yl]carbamate
PubChem CID87932106
Molecular FormulaC15H27N3O3Si
Molecular Weight325.49 g/mol
Exact Mass325.18
IUPAC Nametert-butyl N-[(2R)-1-[cyano(cyclopropyl)amino]-1-oxo-3-trimethylsilylpropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](C[Si](C)(C)C)C(=O)N(C#N)C1CC1
InChIInChI=1S/C15H27N3O3Si/c1-15(2,3)21-14(20)17-12(9-22(4,5)6)13(19)18(10-16)11-7-8-11/h11-12H,7-9H2,1-6H3,(H,17,20)/t12-/m0/s1
InChIKeyLZTZHJGNBKBRQI-LBPRGKRZSA-N
XLogP2.69
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.49
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[1-[cyano(cyclopropyl)amino]-1-oxo-3-(pyridin-2-ylmethylsulfanyl)propan-2-yl]carbamate
CID 87879292
tert-butyl N-(1-cyano-3-cyclobutyl-1-oxopropan-2-yl)carbamate
CID 59789472
tert-butyl N-[3-cyclobutyl-1-(dimethylamino)-1-oxopropan-2-yl]carbamate
CID 58987170
tert-butyl N-[(2S)-3-cyano-1-(cyclohexylamino)-1-oxopropan-2-yl]carbamate
CID 135032048
tert-butyl (2S)-3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 101268797
(2S)-3-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7019872
(2R)-3-(1-bicyclo[1.1.1]pentanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170168089
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2R)-oxolan-2-yl]propanoic acid
CID 155819333
tert-butyl N-[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]carbamate
CID 7034344
tert-butyl N-[(2R)-3-cyclopropyl-1-[2,2-dimethoxyethyl(methyl)amino]-1-oxopropan-2-yl]carbamate
CID 178039786
tert-butyl N-[(2R)-4-cyano-3-oxobutan-2-yl]carbamate
CID 178105123
4,4-dicyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 170907354

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-[cyano(cyclopropyl)amino]-1-oxo-3-trimethylsilylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-1-[cyano(cyclopropyl)amino]-1-oxo-3-trimethylsilylpropan-2-yl]carbamate (CID 87932106) is tert-butyl N-[(2R)-1-[cyano(cyclopropyl)amino]-1-oxo-3-trimethylsilylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-1-[cyano(cyclopropyl)amino]-1-oxo-3-trimethylsilylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-1-[cyano(cyclopropyl)amino]-1-oxo-3-trimethylsilylpropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](C[Si](C)(C)C)C(=O)N(C#N)C1CC1.
What is the InChIKey of tert-butyl N-[(2R)-1-[cyano(cyclopropyl)amino]-1-oxo-3-trimethylsilylpropan-2-yl]carbamate?
The InChIKey is LZTZHJGNBKBRQI-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H27N3O3Si/c1-15(2,3)21-14(20)17-12(9-22(4,5)6)13(19)18(10-16)11-7-8-11/h11-12H,7-9H2,1-6H3,(H,17,20)/t12-/m0/s1.
What are the key properties of tert-butyl N-[(2R)-1-[cyano(cyclopropyl)amino]-1-oxo-3-trimethylsilylpropan-2-yl]carbamate?
tert-butyl N-[(2R)-1-[cyano(cyclopropyl)amino]-1-oxo-3-trimethylsilylpropan-2-yl]carbamate has a molecular weight of 325.49 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-1-[cyano(cyclopropyl)amino]-1-oxo-3-trimethylsilylpropan-2-yl]carbamate is sourced from PubChem (CID 87932106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).