formic acid;(1S,5R)-7-(3-phenylmethoxypropyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one

C18H26N2O5 — CID 155972462

IUPACformic acid;(1S,5R)-7-(3-phenylmethoxypropyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
SMILESO=C1N[C@@H]2COC[C@H]1CN(CCCOCc1ccccc1)C2.O=CO
InChIInChI=1S/C17H24N2O3.CH2O2/c20-17-15-9-19(10-16(18-17)13-22-12-15)7-4-8-21-11-14-5-2-1-3-6-14;2-1-3/h1-3,5-6,15-16H,4,7-13H2,(H,18,20);1H,(H,2,3)/t15-,16+;/m1./s1
InChIKeyFFQCEEOCNGSJJL-RCPFAERMSA-N
MW350.42 g/mol
LogP0.74
Rot. Bonds6

About formic acid;(1S,5R)-7-(3-phenylmethoxypropyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one

formic acid;(1S,5R)-7-(3-phenylmethoxypropyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one (PubChem CID 155972462) has the molecular formula C18H26N2O5 and a molecular weight of 350.42 g/mol. Its IUPAC name is formic acid;(1S,5R)-7-(3-phenylmethoxypropyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one.

Molecular Properties

Compound Nameformic acid;(1S,5R)-7-(3-phenylmethoxypropyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
PubChem CID155972462
Molecular FormulaC18H26N2O5
Molecular Weight350.42 g/mol
Exact Mass350.18
IUPAC Nameformic acid;(1S,5R)-7-(3-phenylmethoxypropyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
SMILESO=C1N[C@@H]2COC[C@H]1CN(CCCOCc1ccccc1)C2.O=CO
InChIInChI=1S/C17H24N2O3.CH2O2/c20-17-15-9-19(10-16(18-17)13-22-12-15)7-4-8-21-11-14-5-2-1-3-6-14;2-1-3/h1-3,5-6,15-16H,4,7-13H2,(H,18,20);1H,(H,2,3)/t15-,16+;/m1./s1
InChIKeyFFQCEEOCNGSJJL-RCPFAERMSA-N
XLogP0.74
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

formic acid;(1S,5R)-3-(3-phenylmethoxypropyl)-3,9-diazabicyclo[3.3.2]decan-10-one
CID 154913094
formic acid;(1S,5R)-7-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 155971785
(1S,5R)-7-[[2-(3-piperidin-1-ylpropoxy)phenyl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 155919057
formic acid;(4R,5S)-7-(3-phenylmethoxypropyl)-7-azaspiro[4.5]decan-4-ol
CID 154918067
4-(3-phenylmethoxypropyl)-1,4-thiazinane 1-oxide
CID 24728036
3-amino-1-(3-phenylmethoxypropyl)azetidin-2-one
CID 130948949
3-(3-phenylmethoxypropoxy)oxetane
CID 90348128
(1R,8S,9S)-11-(3-phenylmethoxypropyl)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 165426419
(1S,5R)-7-[(6-methoxy-2-pyridinyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 155910832
(1S,5R)-7-[(2-methoxypyrimidin-5-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 155914255
4-oxo-4-[(1S,5R)-10-oxo-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-N-phenylbutanamide
CID 157020340
(5R)-3,5-dimethyl-1-[3-(3-phenylpropoxy)propyl]piperidine
CID 58747936

Frequently Asked Questions

What is the IUPAC name of formic acid;(1S,5R)-7-(3-phenylmethoxypropyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
The IUPAC name of formic acid;(1S,5R)-7-(3-phenylmethoxypropyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one (CID 155972462) is formic acid;(1S,5R)-7-(3-phenylmethoxypropyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one.
What is the SMILES notation for formic acid;(1S,5R)-7-(3-phenylmethoxypropyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
The canonical SMILES for formic acid;(1S,5R)-7-(3-phenylmethoxypropyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one is O=C1N[C@@H]2COC[C@H]1CN(CCCOCc1ccccc1)C2.O=CO.
What is the InChIKey of formic acid;(1S,5R)-7-(3-phenylmethoxypropyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
The InChIKey is FFQCEEOCNGSJJL-RCPFAERMSA-N. The full InChI is InChI=1S/C17H24N2O3.CH2O2/c20-17-15-9-19(10-16(18-17)13-22-12-15)7-4-8-21-11-14-5-2-1-3-6-14;2-1-3/h1-3,5-6,15-16H,4,7-13H2,(H,18,20);1H,(H,2,3)/t15-,16+;/m1./s1.
What are the key properties of formic acid;(1S,5R)-7-(3-phenylmethoxypropyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
formic acid;(1S,5R)-7-(3-phenylmethoxypropyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one has a molecular weight of 350.42 g/mol, XLogP of 0.74, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;(1S,5R)-7-(3-phenylmethoxypropyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one is sourced from PubChem (CID 155972462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).