methyl (2S)-3-[(1S,3S,4R,5R,11S)-4-ethyl-11-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-2-oxa-10-azatricyclo[8.3.0.01,5]tridecan-3-yl]-2-methylpropanoate

C23H37NO5 — CID 90655427

IUPACmethyl (2S)-3-[(1S,3S,4R,5R,11S)-4-ethyl-11-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-2-oxa-10-azatricyclo[8.3.0.01,5]tridecan-3-yl]-2-methylpropanoate
SMILESCC[C@H]1[C@H](C[C@H](C)C(=O)OC)O[C@]23CC[C@@H]([C@@H]4C[C@H](C)C(=O)O4)N2CCCC[C@H]13
InChIInChI=1S/C23H37NO5/c1-5-16-17-8-6-7-11-24-18(20-13-15(3)22(26)28-20)9-10-23(17,24)29-19(16)12-14(2)21(25)27-4/h14-20H,5-13H2,1-4H3/t14-,15-,16+,17+,18-,19-,20-,23-/m0/s1
InChIKeyKSRHASDCOAHRSY-DTXAHMJKSA-N
MW407.55 g/mol
LogP3.52
Rot. Bonds5

About methyl (2S)-3-[(1S,3S,4R,5R,11S)-4-ethyl-11-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-2-oxa-10-azatricyclo[8.3.0.01,5]tridecan-3-yl]-2-methylpropanoate

methyl (2S)-3-[(1S,3S,4R,5R,11S)-4-ethyl-11-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-2-oxa-10-azatricyclo[8.3.0.01,5]tridecan-3-yl]-2-methylpropanoate (PubChem CID 90655427) has the molecular formula C23H37NO5 and a molecular weight of 407.55 g/mol. Its IUPAC name is methyl (2S)-3-[(1S,3S,4R,5R,11S)-4-ethyl-11-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-2-oxa-10-azatricyclo[8.3.0.01,5]tridecan-3-yl]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[(1S,3S,4R,5R,11S)-4-ethyl-11-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-2-oxa-10-azatricyclo[8.3.0.01,5]tridecan-3-yl]-2-methylpropanoate
PubChem CID90655427
Molecular FormulaC23H37NO5
Molecular Weight407.55 g/mol
Exact Mass407.27
IUPAC Namemethyl (2S)-3-[(1S,3S,4R,5R,11S)-4-ethyl-11-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-2-oxa-10-azatricyclo[8.3.0.01,5]tridecan-3-yl]-2-methylpropanoate
SMILESCC[C@H]1[C@H](C[C@H](C)C(=O)OC)O[C@]23CC[C@@H]([C@@H]4C[C@H](C)C(=O)O4)N2CCCC[C@H]13
InChIInChI=1S/C23H37NO5/c1-5-16-17-8-6-7-11-24-18(20-13-15(3)22(26)28-20)9-10-23(17,24)29-19(16)12-14(2)21(25)27-4/h14-20H,5-13H2,1-4H3/t14-,15-,16+,17+,18-,19-,20-,23-/m0/s1
InChIKeyKSRHASDCOAHRSY-DTXAHMJKSA-N
XLogP3.52
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.55
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl (2S)-3-[(1S,3S,4R,5R,11S)-4-ethyl-11-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-2-oxa-10-azatricyclo[8.3.0.01,5]tridecan-3-yl]-2-methylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[(1S,3S,4R,5R,11S)-4-ethyl-11-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-2-oxa-10-azatricyclo[8.3.0.01,5]tridecan-3-yl]-2-methylpropanoate?
The IUPAC name of methyl (2S)-3-[(1S,3S,4R,5R,11S)-4-ethyl-11-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-2-oxa-10-azatricyclo[8.3.0.01,5]tridecan-3-yl]-2-methylpropanoate (CID 90655427) is methyl (2S)-3-[(1S,3S,4R,5R,11S)-4-ethyl-11-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-2-oxa-10-azatricyclo[8.3.0.01,5]tridecan-3-yl]-2-methylpropanoate.
What is the SMILES notation for methyl (2S)-3-[(1S,3S,4R,5R,11S)-4-ethyl-11-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-2-oxa-10-azatricyclo[8.3.0.01,5]tridecan-3-yl]-2-methylpropanoate?
The canonical SMILES for methyl (2S)-3-[(1S,3S,4R,5R,11S)-4-ethyl-11-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-2-oxa-10-azatricyclo[8.3.0.01,5]tridecan-3-yl]-2-methylpropanoate is CC[C@H]1[C@H](C[C@H](C)C(=O)OC)O[C@]23CC[C@@H]([C@@H]4C[C@H](C)C(=O)O4)N2CCCC[C@H]13.
What is the InChIKey of methyl (2S)-3-[(1S,3S,4R,5R,11S)-4-ethyl-11-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-2-oxa-10-azatricyclo[8.3.0.01,5]tridecan-3-yl]-2-methylpropanoate?
The InChIKey is KSRHASDCOAHRSY-DTXAHMJKSA-N. The full InChI is InChI=1S/C23H37NO5/c1-5-16-17-8-6-7-11-24-18(20-13-15(3)22(26)28-20)9-10-23(17,24)29-19(16)12-14(2)21(25)27-4/h14-20H,5-13H2,1-4H3/t14-,15-,16+,17+,18-,19-,20-,23-/m0/s1.
What are the key properties of methyl (2S)-3-[(1S,3S,4R,5R,11S)-4-ethyl-11-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-2-oxa-10-azatricyclo[8.3.0.01,5]tridecan-3-yl]-2-methylpropanoate?
methyl (2S)-3-[(1S,3S,4R,5R,11S)-4-ethyl-11-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-2-oxa-10-azatricyclo[8.3.0.01,5]tridecan-3-yl]-2-methylpropanoate has a molecular weight of 407.55 g/mol, XLogP of 3.52, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[(1S,3S,4R,5R,11S)-4-ethyl-11-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-2-oxa-10-azatricyclo[8.3.0.01,5]tridecan-3-yl]-2-methylpropanoate is sourced from PubChem (CID 90655427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).