ethane;methyl (1R,5S)-3-[(1R)-1-[[(S)-2-methylpropan-2-ylsulfinyl]amino]-2-phenylethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate

C23H37N2O3S+ — CID 90818134

IUPACethane;methyl (1R,5S)-3-[(1R)-1-[[(S)-2-methylpropan-2-ylsulfinyl]amino]-2-phenylethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC.[CH2+]C(C)(C)[S@](=O)N[C@H](Cc1ccccc1)C1C[C@H]2CC[C@@H](C1)N2C(=O)OC
InChIInChI=1S/C21H31N2O3S.C2H6/c1-21(2,3)27(25)22-19(12-15-8-6-5-7-9-15)16-13-17-10-11-18(14-16)23(17)20(24)26-4;1-2/h5-9,16-19,22H,1,10-14H2,2-4H3;1-2H3/q+1;/t16?,17-,18+,19-,27+;/m1./s1
InChIKeyRDRQJGHMGMKLQD-DIUWYDERSA-N
MW421.63 g/mol
LogP4.50
Rot. Bonds6

About ethane;methyl (1R,5S)-3-[(1R)-1-[[(S)-2-methylpropan-2-ylsulfinyl]amino]-2-phenylethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate

ethane;methyl (1R,5S)-3-[(1R)-1-[[(S)-2-methylpropan-2-ylsulfinyl]amino]-2-phenylethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 90818134) has the molecular formula C23H37N2O3S+ and a molecular weight of 421.63 g/mol. Its IUPAC name is ethane;methyl (1R,5S)-3-[(1R)-1-[[(S)-2-methylpropan-2-ylsulfinyl]amino]-2-phenylethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nameethane;methyl (1R,5S)-3-[(1R)-1-[[(S)-2-methylpropan-2-ylsulfinyl]amino]-2-phenylethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID90818134
Molecular FormulaC23H37N2O3S+
Molecular Weight421.63 g/mol
Exact Mass421.25
IUPAC Nameethane;methyl (1R,5S)-3-[(1R)-1-[[(S)-2-methylpropan-2-ylsulfinyl]amino]-2-phenylethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC.[CH2+]C(C)(C)[S@](=O)N[C@H](Cc1ccccc1)C1C[C@H]2CC[C@@H](C1)N2C(=O)OC
InChIInChI=1S/C21H31N2O3S.C2H6/c1-21(2,3)27(25)22-19(12-15-8-6-5-7-9-15)16-13-17-10-11-18(14-16)23(17)20(24)26-4;1-2/h5-9,16-19,22H,1,10-14H2,2-4H3;1-2H3/q+1;/t16?,17-,18+,19-,27+;/m1./s1
InChIKeyRDRQJGHMGMKLQD-DIUWYDERSA-N
XLogP4.50
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.63
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethane;methyl (1R,5S)-3-[(1R)-1-[[(S)-2-methylpropan-2-ylsulfinyl]amino]-2-phenylethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;methyl (1R,5S)-3-[(1R)-1-[[(S)-2-methylpropan-2-ylsulfinyl]amino]-2-phenylethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of ethane;methyl (1R,5S)-3-[(1R)-1-[[(S)-2-methylpropan-2-ylsulfinyl]amino]-2-phenylethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 90818134) is ethane;methyl (1R,5S)-3-[(1R)-1-[[(S)-2-methylpropan-2-ylsulfinyl]amino]-2-phenylethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for ethane;methyl (1R,5S)-3-[(1R)-1-[[(S)-2-methylpropan-2-ylsulfinyl]amino]-2-phenylethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for ethane;methyl (1R,5S)-3-[(1R)-1-[[(S)-2-methylpropan-2-ylsulfinyl]amino]-2-phenylethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate is CC.[CH2+]C(C)(C)[S@](=O)N[C@H](Cc1ccccc1)C1C[C@H]2CC[C@@H](C1)N2C(=O)OC.
What is the InChIKey of ethane;methyl (1R,5S)-3-[(1R)-1-[[(S)-2-methylpropan-2-ylsulfinyl]amino]-2-phenylethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is RDRQJGHMGMKLQD-DIUWYDERSA-N. The full InChI is InChI=1S/C21H31N2O3S.C2H6/c1-21(2,3)27(25)22-19(12-15-8-6-5-7-9-15)16-13-17-10-11-18(14-16)23(17)20(24)26-4;1-2/h5-9,16-19,22H,1,10-14H2,2-4H3;1-2H3/q+1;/t16?,17-,18+,19-,27+;/m1./s1.
What are the key properties of ethane;methyl (1R,5S)-3-[(1R)-1-[[(S)-2-methylpropan-2-ylsulfinyl]amino]-2-phenylethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
ethane;methyl (1R,5S)-3-[(1R)-1-[[(S)-2-methylpropan-2-ylsulfinyl]amino]-2-phenylethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 421.63 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl (1R,5S)-3-[(1R)-1-[[(S)-2-methylpropan-2-ylsulfinyl]amino]-2-phenylethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 90818134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).