tert-butyl (2S)-3-methyl-2-[(6R)-2-oxa-7-azadispiro[3.1.46.34]tridecan-7-yl]butanoate

C20H35NO3 — CID 178087048

IUPACtert-butyl (2S)-3-methyl-2-[(6R)-2-oxa-7-azadispiro[3.1.46.34]tridecan-7-yl]butanoate
SMILESCC(C)[C@@H](C(=O)OC(C)(C)C)N1CCC[C@@]12CCCC1(COC1)C2
InChIInChI=1S/C20H35NO3/c1-15(2)16(17(22)24-18(3,4)5)21-11-7-10-20(21)9-6-8-19(12-20)13-23-14-19/h15-16H,6-14H2,1-5H3/t16-,20+/m0/s1
InChIKeyVNWYCINMCJQLOS-OXJNMPFZSA-N
MW337.50 g/mol
LogP3.78
Rot. Bonds3

About tert-butyl (2S)-3-methyl-2-[(6R)-2-oxa-7-azadispiro[3.1.46.34]tridecan-7-yl]butanoate

tert-butyl (2S)-3-methyl-2-[(6R)-2-oxa-7-azadispiro[3.1.46.34]tridecan-7-yl]butanoate (PubChem CID 178087048) has the molecular formula C20H35NO3 and a molecular weight of 337.50 g/mol. Its IUPAC name is tert-butyl (2S)-3-methyl-2-[(6R)-2-oxa-7-azadispiro[3.1.46.34]tridecan-7-yl]butanoate.

Molecular Properties

Compound Nametert-butyl (2S)-3-methyl-2-[(6R)-2-oxa-7-azadispiro[3.1.46.34]tridecan-7-yl]butanoate
PubChem CID178087048
Molecular FormulaC20H35NO3
Molecular Weight337.50 g/mol
Exact Mass337.26
IUPAC Nametert-butyl (2S)-3-methyl-2-[(6R)-2-oxa-7-azadispiro[3.1.46.34]tridecan-7-yl]butanoate
SMILESCC(C)[C@@H](C(=O)OC(C)(C)C)N1CCC[C@@]12CCCC1(COC1)C2
InChIInChI=1S/C20H35NO3/c1-15(2)16(17(22)24-18(3,4)5)21-11-7-10-20(21)9-6-8-19(12-20)13-23-14-19/h15-16H,6-14H2,1-5H3/t16-,20+/m0/s1
InChIKeyVNWYCINMCJQLOS-OXJNMPFZSA-N
XLogP3.78
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.50
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-3-methyl-2-[(6R)-2-oxa-7-azadispiro[3.1.46.34]tridecan-7-yl]butanoate?
The IUPAC name of tert-butyl (2S)-3-methyl-2-[(6R)-2-oxa-7-azadispiro[3.1.46.34]tridecan-7-yl]butanoate (CID 178087048) is tert-butyl (2S)-3-methyl-2-[(6R)-2-oxa-7-azadispiro[3.1.46.34]tridecan-7-yl]butanoate.
What is the SMILES notation for tert-butyl (2S)-3-methyl-2-[(6R)-2-oxa-7-azadispiro[3.1.46.34]tridecan-7-yl]butanoate?
The canonical SMILES for tert-butyl (2S)-3-methyl-2-[(6R)-2-oxa-7-azadispiro[3.1.46.34]tridecan-7-yl]butanoate is CC(C)[C@@H](C(=O)OC(C)(C)C)N1CCC[C@@]12CCCC1(COC1)C2.
What is the InChIKey of tert-butyl (2S)-3-methyl-2-[(6R)-2-oxa-7-azadispiro[3.1.46.34]tridecan-7-yl]butanoate?
The InChIKey is VNWYCINMCJQLOS-OXJNMPFZSA-N. The full InChI is InChI=1S/C20H35NO3/c1-15(2)16(17(22)24-18(3,4)5)21-11-7-10-20(21)9-6-8-19(12-20)13-23-14-19/h15-16H,6-14H2,1-5H3/t16-,20+/m0/s1.
What are the key properties of tert-butyl (2S)-3-methyl-2-[(6R)-2-oxa-7-azadispiro[3.1.46.34]tridecan-7-yl]butanoate?
tert-butyl (2S)-3-methyl-2-[(6R)-2-oxa-7-azadispiro[3.1.46.34]tridecan-7-yl]butanoate has a molecular weight of 337.50 g/mol, XLogP of 3.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-3-methyl-2-[(6R)-2-oxa-7-azadispiro[3.1.46.34]tridecan-7-yl]butanoate is sourced from PubChem (CID 178087048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).