formic acid;(3R)-3-(1-methylcyclopropyl)oxy-1-[(2R)-2,6,6-trimethyl-3-azabicyclo[3.1.0]hexan-3-yl]butan-1-one

C17H29NO4 — CID 167481082

IUPACformic acid;(3R)-3-(1-methylcyclopropyl)oxy-1-[(2R)-2,6,6-trimethyl-3-azabicyclo[3.1.0]hexan-3-yl]butan-1-one
SMILESC[C@H](CC(=O)N1CC2C([C@H]1C)C2(C)C)OC1(C)CC1.O=CO
InChIInChI=1S/C16H27NO2.CH2O2/c1-10(19-16(5)6-7-16)8-13(18)17-9-12-14(11(17)2)15(12,3)4;2-1-3/h10-12,14H,6-9H2,1-5H3;1H,(H,2,3)/t10-,11-,12?,14?;/m1./s1
InChIKeyWKBZZYVKSONDNS-HLIBAOBMSA-N
MW311.42 g/mol
LogP2.54
Rot. Bonds4

About formic acid;(3R)-3-(1-methylcyclopropyl)oxy-1-[(2R)-2,6,6-trimethyl-3-azabicyclo[3.1.0]hexan-3-yl]butan-1-one

formic acid;(3R)-3-(1-methylcyclopropyl)oxy-1-[(2R)-2,6,6-trimethyl-3-azabicyclo[3.1.0]hexan-3-yl]butan-1-one (PubChem CID 167481082) has the molecular formula C17H29NO4 and a molecular weight of 311.42 g/mol. Its IUPAC name is formic acid;(3R)-3-(1-methylcyclopropyl)oxy-1-[(2R)-2,6,6-trimethyl-3-azabicyclo[3.1.0]hexan-3-yl]butan-1-one.

Molecular Properties

Compound Nameformic acid;(3R)-3-(1-methylcyclopropyl)oxy-1-[(2R)-2,6,6-trimethyl-3-azabicyclo[3.1.0]hexan-3-yl]butan-1-one
PubChem CID167481082
Molecular FormulaC17H29NO4
Molecular Weight311.42 g/mol
Exact Mass311.21
IUPAC Nameformic acid;(3R)-3-(1-methylcyclopropyl)oxy-1-[(2R)-2,6,6-trimethyl-3-azabicyclo[3.1.0]hexan-3-yl]butan-1-one
SMILESC[C@H](CC(=O)N1CC2C([C@H]1C)C2(C)C)OC1(C)CC1.O=CO
InChIInChI=1S/C16H27NO2.CH2O2/c1-10(19-16(5)6-7-16)8-13(18)17-9-12-14(11(17)2)15(12,3)4;2-1-3/h10-12,14H,6-9H2,1-5H3;1H,(H,2,3)/t10-,11-,12?,14?;/m1./s1
InChIKeyWKBZZYVKSONDNS-HLIBAOBMSA-N
XLogP2.54
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.42
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of formic acid;(3R)-3-(1-methylcyclopropyl)oxy-1-[(2R)-2,6,6-trimethyl-3-azabicyclo[3.1.0]hexan-3-yl]butan-1-one?
The IUPAC name of formic acid;(3R)-3-(1-methylcyclopropyl)oxy-1-[(2R)-2,6,6-trimethyl-3-azabicyclo[3.1.0]hexan-3-yl]butan-1-one (CID 167481082) is formic acid;(3R)-3-(1-methylcyclopropyl)oxy-1-[(2R)-2,6,6-trimethyl-3-azabicyclo[3.1.0]hexan-3-yl]butan-1-one.
What is the SMILES notation for formic acid;(3R)-3-(1-methylcyclopropyl)oxy-1-[(2R)-2,6,6-trimethyl-3-azabicyclo[3.1.0]hexan-3-yl]butan-1-one?
The canonical SMILES for formic acid;(3R)-3-(1-methylcyclopropyl)oxy-1-[(2R)-2,6,6-trimethyl-3-azabicyclo[3.1.0]hexan-3-yl]butan-1-one is C[C@H](CC(=O)N1CC2C([C@H]1C)C2(C)C)OC1(C)CC1.O=CO.
What is the InChIKey of formic acid;(3R)-3-(1-methylcyclopropyl)oxy-1-[(2R)-2,6,6-trimethyl-3-azabicyclo[3.1.0]hexan-3-yl]butan-1-one?
The InChIKey is WKBZZYVKSONDNS-HLIBAOBMSA-N. The full InChI is InChI=1S/C16H27NO2.CH2O2/c1-10(19-16(5)6-7-16)8-13(18)17-9-12-14(11(17)2)15(12,3)4;2-1-3/h10-12,14H,6-9H2,1-5H3;1H,(H,2,3)/t10-,11-,12?,14?;/m1./s1.
What are the key properties of formic acid;(3R)-3-(1-methylcyclopropyl)oxy-1-[(2R)-2,6,6-trimethyl-3-azabicyclo[3.1.0]hexan-3-yl]butan-1-one?
formic acid;(3R)-3-(1-methylcyclopropyl)oxy-1-[(2R)-2,6,6-trimethyl-3-azabicyclo[3.1.0]hexan-3-yl]butan-1-one has a molecular weight of 311.42 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;(3R)-3-(1-methylcyclopropyl)oxy-1-[(2R)-2,6,6-trimethyl-3-azabicyclo[3.1.0]hexan-3-yl]butan-1-one is sourced from PubChem (CID 167481082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).