tert-butyl N-[(2S)-1-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-3-(methylamino)propan-2-yl]carbamate

C21H44N2O3Si — CID 59382970

IUPACtert-butyl N-[(2S)-1-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-3-(methylamino)propan-2-yl]carbamate
SMILESCNC[C@H](CC1CCC(O[Si](C)(C)C(C)(C)C)CC1)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H44N2O3Si/c1-20(2,3)25-19(24)23-17(15-22-7)14-16-10-12-18(13-11-16)26-27(8,9)21(4,5)6/h16-18,22H,10-15H2,1-9H3,(H,23,24)/t16?,17-,18?/m0/s1
InChIKeyPORILICBFWXRNB-ADKAHSJRSA-N
MW400.68 g/mol
LogP5.07
Rot. Bonds7

About tert-butyl N-[(2S)-1-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-3-(methylamino)propan-2-yl]carbamate

tert-butyl N-[(2S)-1-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-3-(methylamino)propan-2-yl]carbamate (PubChem CID 59382970) has the molecular formula C21H44N2O3Si and a molecular weight of 400.68 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-3-(methylamino)propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-3-(methylamino)propan-2-yl]carbamate
PubChem CID59382970
Molecular FormulaC21H44N2O3Si
Molecular Weight400.68 g/mol
Exact Mass400.31
IUPAC Nametert-butyl N-[(2S)-1-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-3-(methylamino)propan-2-yl]carbamate
SMILESCNC[C@H](CC1CCC(O[Si](C)(C)C(C)(C)C)CC1)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H44N2O3Si/c1-20(2,3)25-19(24)23-17(15-22-7)14-16-10-12-18(13-11-16)26-27(8,9)21(4,5)6/h16-18,22H,10-15H2,1-9H3,(H,23,24)/t16?,17-,18?/m0/s1
InChIKeyPORILICBFWXRNB-ADKAHSJRSA-N
XLogP5.07
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.68
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-3-(methylamino)propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-3-(methylamino)propan-2-yl]carbamate (CID 59382970) is tert-butyl N-[(2S)-1-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-3-(methylamino)propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-3-(methylamino)propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-3-(methylamino)propan-2-yl]carbamate is CNC[C@H](CC1CCC(O[Si](C)(C)C(C)(C)C)CC1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-3-(methylamino)propan-2-yl]carbamate?
The InChIKey is PORILICBFWXRNB-ADKAHSJRSA-N. The full InChI is InChI=1S/C21H44N2O3Si/c1-20(2,3)25-19(24)23-17(15-22-7)14-16-10-12-18(13-11-16)26-27(8,9)21(4,5)6/h16-18,22H,10-15H2,1-9H3,(H,23,24)/t16?,17-,18?/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-3-(methylamino)propan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-3-(methylamino)propan-2-yl]carbamate has a molecular weight of 400.68 g/mol, XLogP of 5.07, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-3-(methylamino)propan-2-yl]carbamate is sourced from PubChem (CID 59382970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).