ethyl 3-[[(1S,11R)-10-oxo-6-oxa-2,9-diazabicyclo[9.3.0]tetradecane-2-carbonyl]amino]propanoate

C17H29N3O5 — CID 110202167

IUPACethyl 3-[[(1S,11R)-10-oxo-6-oxa-2,9-diazabicyclo[9.3.0]tetradecane-2-carbonyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)N1CCCOCCNC(=O)[C@@H]2CCC[C@@H]21
InChIInChI=1S/C17H29N3O5/c1-2-25-15(21)7-8-19-17(23)20-10-4-11-24-12-9-18-16(22)13-5-3-6-14(13)20/h13-14H,2-12H2,1H3,(H,18,22)(H,19,23)/t13-,14+/m1/s1
InChIKeyWSIFZGVBTOQJDC-KGLIPLIRSA-N
MW355.44 g/mol
LogP0.66
Rot. Bonds4

About ethyl 3-[[(1S,11R)-10-oxo-6-oxa-2,9-diazabicyclo[9.3.0]tetradecane-2-carbonyl]amino]propanoate

ethyl 3-[[(1S,11R)-10-oxo-6-oxa-2,9-diazabicyclo[9.3.0]tetradecane-2-carbonyl]amino]propanoate (PubChem CID 110202167) has the molecular formula C17H29N3O5 and a molecular weight of 355.44 g/mol. Its IUPAC name is ethyl 3-[[(1S,11R)-10-oxo-6-oxa-2,9-diazabicyclo[9.3.0]tetradecane-2-carbonyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[(1S,11R)-10-oxo-6-oxa-2,9-diazabicyclo[9.3.0]tetradecane-2-carbonyl]amino]propanoate
PubChem CID110202167
Molecular FormulaC17H29N3O5
Molecular Weight355.44 g/mol
Exact Mass355.21
IUPAC Nameethyl 3-[[(1S,11R)-10-oxo-6-oxa-2,9-diazabicyclo[9.3.0]tetradecane-2-carbonyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)N1CCCOCCNC(=O)[C@@H]2CCC[C@@H]21
InChIInChI=1S/C17H29N3O5/c1-2-25-15(21)7-8-19-17(23)20-10-4-11-24-12-9-18-16(22)13-5-3-6-14(13)20/h13-14H,2-12H2,1H3,(H,18,22)(H,19,23)/t13-,14+/m1/s1
InChIKeyWSIFZGVBTOQJDC-KGLIPLIRSA-N
XLogP0.66
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[(1S,11R)-10-oxo-6-oxa-2,9-diazabicyclo[9.3.0]tetradecane-2-carbonyl]amino]propanoate?
The IUPAC name of ethyl 3-[[(1S,11R)-10-oxo-6-oxa-2,9-diazabicyclo[9.3.0]tetradecane-2-carbonyl]amino]propanoate (CID 110202167) is ethyl 3-[[(1S,11R)-10-oxo-6-oxa-2,9-diazabicyclo[9.3.0]tetradecane-2-carbonyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[[(1S,11R)-10-oxo-6-oxa-2,9-diazabicyclo[9.3.0]tetradecane-2-carbonyl]amino]propanoate?
The canonical SMILES for ethyl 3-[[(1S,11R)-10-oxo-6-oxa-2,9-diazabicyclo[9.3.0]tetradecane-2-carbonyl]amino]propanoate is CCOC(=O)CCNC(=O)N1CCCOCCNC(=O)[C@@H]2CCC[C@@H]21.
What is the InChIKey of ethyl 3-[[(1S,11R)-10-oxo-6-oxa-2,9-diazabicyclo[9.3.0]tetradecane-2-carbonyl]amino]propanoate?
The InChIKey is WSIFZGVBTOQJDC-KGLIPLIRSA-N. The full InChI is InChI=1S/C17H29N3O5/c1-2-25-15(21)7-8-19-17(23)20-10-4-11-24-12-9-18-16(22)13-5-3-6-14(13)20/h13-14H,2-12H2,1H3,(H,18,22)(H,19,23)/t13-,14+/m1/s1.
What are the key properties of ethyl 3-[[(1S,11R)-10-oxo-6-oxa-2,9-diazabicyclo[9.3.0]tetradecane-2-carbonyl]amino]propanoate?
ethyl 3-[[(1S,11R)-10-oxo-6-oxa-2,9-diazabicyclo[9.3.0]tetradecane-2-carbonyl]amino]propanoate has a molecular weight of 355.44 g/mol, XLogP of 0.66, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[(1S,11R)-10-oxo-6-oxa-2,9-diazabicyclo[9.3.0]tetradecane-2-carbonyl]amino]propanoate is sourced from PubChem (CID 110202167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).