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

C19H28N2O4 — CID 154913094

IUPACformic acid;(1S,5R)-3-(3-phenylmethoxypropyl)-3,9-diazabicyclo[3.3.2]decan-10-one
SMILESO=C1N[C@H]2CCC[C@@H]1CN(CCCOCc1ccccc1)C2.O=CO
InChIInChI=1S/C18H26N2O2.CH2O2/c21-18-16-8-4-9-17(19-18)13-20(12-16)10-5-11-22-14-15-6-2-1-3-7-15;2-1-3/h1-3,6-7,16-17H,4-5,8-14H2,(H,19,21);1H,(H,2,3)/t16-,17+;/m1./s1
InChIKeySILXPOSYNDAWKE-PPPUBMIESA-N
MW348.44 g/mol
LogP1.89
Rot. Bonds6

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

formic acid;(1S,5R)-3-(3-phenylmethoxypropyl)-3,9-diazabicyclo[3.3.2]decan-10-one (PubChem CID 154913094) has the molecular formula C19H28N2O4 and a molecular weight of 348.44 g/mol. Its IUPAC name is formic acid;(1S,5R)-3-(3-phenylmethoxypropyl)-3,9-diazabicyclo[3.3.2]decan-10-one.

Molecular Properties

Compound Nameformic acid;(1S,5R)-3-(3-phenylmethoxypropyl)-3,9-diazabicyclo[3.3.2]decan-10-one
PubChem CID154913094
Molecular FormulaC19H28N2O4
Molecular Weight348.44 g/mol
Exact Mass348.20
IUPAC Nameformic acid;(1S,5R)-3-(3-phenylmethoxypropyl)-3,9-diazabicyclo[3.3.2]decan-10-one
SMILESO=C1N[C@H]2CCC[C@@H]1CN(CCCOCc1ccccc1)C2.O=CO
InChIInChI=1S/C18H26N2O2.CH2O2/c21-18-16-8-4-9-17(19-18)13-20(12-16)10-5-11-22-14-15-6-2-1-3-7-15;2-1-3/h1-3,6-7,16-17H,4-5,8-14H2,(H,19,21);1H,(H,2,3)/t16-,17+;/m1./s1
InChIKeySILXPOSYNDAWKE-PPPUBMIESA-N
XLogP1.89
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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)-7-(3-phenylmethoxypropyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 155972462
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
N-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]-4-phenylmethoxybutanamide
CID 95981025
(1S,4R,7R,11S,14R,17R,21S,24R,27R,31S,34R,37R)-2,12,22,32-tetramethyl-4,14,24,34-tetrakis(phenylmethoxymethyl)-2,5,12,15,22,25,32,35-octazapentacyclo[35.3.1.17,11.117,21.127,31]tetratetracontane-3,6,13,16,23,26,33,36-octone
CID 139251260
3-amino-1-(3-phenylmethoxypropyl)azetidin-2-one
CID 130948949
(1R,5S)-3-(2,2-diphenylethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 74248597
2,4-dioxo-3-(2-phenylmethoxyethyl)-3,9-diazabicyclo[3.3.1]nonane-9-carboxylic acid
CID 22987904
(5R)-3,5-dimethyl-1-[3-(3-phenylpropoxy)propyl]piperidine
CID 58747936
1,4-bis(2-phenylmethoxyethyl)piperazine
CID 2973061
3-(hydroxymethyl)-1-(2-phenylmethoxyethyl)azetidin-2-one
CID 135122861
phenyl-[4-(3-phenylmethoxypropyl)-1,4-diazepan-1-yl]methanone
CID 138387446

Frequently Asked Questions

What is the IUPAC name of formic acid;(1S,5R)-3-(3-phenylmethoxypropyl)-3,9-diazabicyclo[3.3.2]decan-10-one?
The IUPAC name of formic acid;(1S,5R)-3-(3-phenylmethoxypropyl)-3,9-diazabicyclo[3.3.2]decan-10-one (CID 154913094) is formic acid;(1S,5R)-3-(3-phenylmethoxypropyl)-3,9-diazabicyclo[3.3.2]decan-10-one.
What is the SMILES notation for formic acid;(1S,5R)-3-(3-phenylmethoxypropyl)-3,9-diazabicyclo[3.3.2]decan-10-one?
The canonical SMILES for formic acid;(1S,5R)-3-(3-phenylmethoxypropyl)-3,9-diazabicyclo[3.3.2]decan-10-one is O=C1N[C@H]2CCC[C@@H]1CN(CCCOCc1ccccc1)C2.O=CO.
What is the InChIKey of formic acid;(1S,5R)-3-(3-phenylmethoxypropyl)-3,9-diazabicyclo[3.3.2]decan-10-one?
The InChIKey is SILXPOSYNDAWKE-PPPUBMIESA-N. The full InChI is InChI=1S/C18H26N2O2.CH2O2/c21-18-16-8-4-9-17(19-18)13-20(12-16)10-5-11-22-14-15-6-2-1-3-7-15;2-1-3/h1-3,6-7,16-17H,4-5,8-14H2,(H,19,21);1H,(H,2,3)/t16-,17+;/m1./s1.
What are the key properties of formic acid;(1S,5R)-3-(3-phenylmethoxypropyl)-3,9-diazabicyclo[3.3.2]decan-10-one?
formic acid;(1S,5R)-3-(3-phenylmethoxypropyl)-3,9-diazabicyclo[3.3.2]decan-10-one has a molecular weight of 348.44 g/mol, XLogP of 1.89, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;(1S,5R)-3-(3-phenylmethoxypropyl)-3,9-diazabicyclo[3.3.2]decan-10-one is sourced from PubChem (CID 154913094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).