2-[(4R,5S)-5-hydroxy-4-[(2-methoxyacetyl)amino]-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-N-prop-2-enylacetamide

C18H31N3O5 — CID 137342676

IUPAC2-[(4R,5S)-5-hydroxy-4-[(2-methoxyacetyl)amino]-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-N-prop-2-enylacetamide
SMILESC=CCNC(=O)CN1CCC2(CC1)OCC[C@@](C)(NC(=O)COC)[C@@H]2O
InChIInChI=1S/C18H31N3O5/c1-4-8-19-14(22)12-21-9-5-18(6-10-21)16(24)17(2,7-11-26-18)20-15(23)13-25-3/h4,16,24H,1,5-13H2,2-3H3,(H,19,22)(H,20,23)/t16-,17+/m0/s1
InChIKeyQKKJSRSZGJTJEE-DLBZAZTESA-N
MW369.46 g/mol
LogP-0.57
Rot. Bonds7

About 2-[(4R,5S)-5-hydroxy-4-[(2-methoxyacetyl)amino]-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-N-prop-2-enylacetamide

2-[(4R,5S)-5-hydroxy-4-[(2-methoxyacetyl)amino]-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-N-prop-2-enylacetamide (PubChem CID 137342676) has the molecular formula C18H31N3O5 and a molecular weight of 369.46 g/mol. Its IUPAC name is 2-[(4R,5S)-5-hydroxy-4-[(2-methoxyacetyl)amino]-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-N-prop-2-enylacetamide.

Molecular Properties

Compound Name2-[(4R,5S)-5-hydroxy-4-[(2-methoxyacetyl)amino]-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-N-prop-2-enylacetamide
PubChem CID137342676
Molecular FormulaC18H31N3O5
Molecular Weight369.46 g/mol
Exact Mass369.23
IUPAC Name2-[(4R,5S)-5-hydroxy-4-[(2-methoxyacetyl)amino]-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-N-prop-2-enylacetamide
SMILESC=CCNC(=O)CN1CCC2(CC1)OCC[C@@](C)(NC(=O)COC)[C@@H]2O
InChIInChI=1S/C18H31N3O5/c1-4-8-19-14(22)12-21-9-5-18(6-10-21)16(24)17(2,7-11-26-18)20-15(23)13-25-3/h4,16,24H,1,5-13H2,2-3H3,(H,19,22)(H,20,23)/t16-,17+/m0/s1
InChIKeyQKKJSRSZGJTJEE-DLBZAZTESA-N
XLogP-0.57
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 5-0.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4R,5S)-5-hydroxy-4-[(2-methoxyacetyl)amino]-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-N-prop-2-enylacetamide?
The IUPAC name of 2-[(4R,5S)-5-hydroxy-4-[(2-methoxyacetyl)amino]-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-N-prop-2-enylacetamide (CID 137342676) is 2-[(4R,5S)-5-hydroxy-4-[(2-methoxyacetyl)amino]-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-N-prop-2-enylacetamide.
What is the SMILES notation for 2-[(4R,5S)-5-hydroxy-4-[(2-methoxyacetyl)amino]-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-N-prop-2-enylacetamide?
The canonical SMILES for 2-[(4R,5S)-5-hydroxy-4-[(2-methoxyacetyl)amino]-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-N-prop-2-enylacetamide is C=CCNC(=O)CN1CCC2(CC1)OCC[C@@](C)(NC(=O)COC)[C@@H]2O.
What is the InChIKey of 2-[(4R,5S)-5-hydroxy-4-[(2-methoxyacetyl)amino]-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-N-prop-2-enylacetamide?
The InChIKey is QKKJSRSZGJTJEE-DLBZAZTESA-N. The full InChI is InChI=1S/C18H31N3O5/c1-4-8-19-14(22)12-21-9-5-18(6-10-21)16(24)17(2,7-11-26-18)20-15(23)13-25-3/h4,16,24H,1,5-13H2,2-3H3,(H,19,22)(H,20,23)/t16-,17+/m0/s1.
What are the key properties of 2-[(4R,5S)-5-hydroxy-4-[(2-methoxyacetyl)amino]-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-N-prop-2-enylacetamide?
2-[(4R,5S)-5-hydroxy-4-[(2-methoxyacetyl)amino]-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-N-prop-2-enylacetamide has a molecular weight of 369.46 g/mol, XLogP of -0.57, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R,5S)-5-hydroxy-4-[(2-methoxyacetyl)amino]-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-N-prop-2-enylacetamide is sourced from PubChem (CID 137342676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).