(1S,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-N-methyl-2-pyrrolidin-1-ylcyclohexan-1-amine

C17H36N2OSi — CID 22822024

IUPAC(1S,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-N-methyl-2-pyrrolidin-1-ylcyclohexan-1-amine
SMILESCN[C@H]1CCC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1N1CCCC1
InChIInChI=1S/C17H36N2OSi/c1-17(2,3)21(5,6)20-15-11-9-10-14(18-4)16(15)19-12-7-8-13-19/h14-16,18H,7-13H2,1-6H3/t14-,15-,16+/m0/s1
InChIKeyXNDFHVJMNOQLRX-HRCADAONSA-N
MW312.57 g/mol
LogP3.61
Rot. Bonds4

About (1S,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-N-methyl-2-pyrrolidin-1-ylcyclohexan-1-amine

(1S,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-N-methyl-2-pyrrolidin-1-ylcyclohexan-1-amine (PubChem CID 22822024) has the molecular formula C17H36N2OSi and a molecular weight of 312.57 g/mol. Its IUPAC name is (1S,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-N-methyl-2-pyrrolidin-1-ylcyclohexan-1-amine.

Molecular Properties

Compound Name(1S,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-N-methyl-2-pyrrolidin-1-ylcyclohexan-1-amine
PubChem CID22822024
Molecular FormulaC17H36N2OSi
Molecular Weight312.57 g/mol
Exact Mass312.26
IUPAC Name(1S,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-N-methyl-2-pyrrolidin-1-ylcyclohexan-1-amine
SMILESCN[C@H]1CCC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1N1CCCC1
InChIInChI=1S/C17H36N2OSi/c1-17(2,3)21(5,6)20-15-11-9-10-14(18-4)16(15)19-12-7-8-13-19/h14-16,18H,7-13H2,1-6H3/t14-,15-,16+/m0/s1
InChIKeyXNDFHVJMNOQLRX-HRCADAONSA-N
XLogP3.61
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.57
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (1S,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-N-methyl-2-pyrrolidin-1-ylcyclohexan-1-amine?
The IUPAC name of (1S,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-N-methyl-2-pyrrolidin-1-ylcyclohexan-1-amine (CID 22822024) is (1S,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-N-methyl-2-pyrrolidin-1-ylcyclohexan-1-amine.
What is the SMILES notation for (1S,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-N-methyl-2-pyrrolidin-1-ylcyclohexan-1-amine?
The canonical SMILES for (1S,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-N-methyl-2-pyrrolidin-1-ylcyclohexan-1-amine is CN[C@H]1CCC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1N1CCCC1.
What is the InChIKey of (1S,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-N-methyl-2-pyrrolidin-1-ylcyclohexan-1-amine?
The InChIKey is XNDFHVJMNOQLRX-HRCADAONSA-N. The full InChI is InChI=1S/C17H36N2OSi/c1-17(2,3)21(5,6)20-15-11-9-10-14(18-4)16(15)19-12-7-8-13-19/h14-16,18H,7-13H2,1-6H3/t14-,15-,16+/m0/s1.
What are the key properties of (1S,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-N-methyl-2-pyrrolidin-1-ylcyclohexan-1-amine?
(1S,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-N-methyl-2-pyrrolidin-1-ylcyclohexan-1-amine has a molecular weight of 312.57 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-N-methyl-2-pyrrolidin-1-ylcyclohexan-1-amine is sourced from PubChem (CID 22822024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).