(1-formyl-2-oxabicyclo[2.2.2]octan-4-yl)carbamic acid

C9H13NO4 — CID 134229689

IUPAC(1-formyl-2-oxabicyclo[2.2.2]octan-4-yl)carbamic acid
SMILESO=CC12CCC(NC(=O)O)(CC1)CO2
InChIInChI=1S/C9H13NO4/c11-5-9-3-1-8(2-4-9,6-14-9)10-7(12)13/h5,10H,1-4,6H2,(H,12,13)
InChIKeyRDOICAQXQODERY-UHFFFAOYSA-N
MW199.21 g/mol
LogP0.53
Rot. Bonds2

About (1-formyl-2-oxabicyclo[2.2.2]octan-4-yl)carbamic acid

(1-formyl-2-oxabicyclo[2.2.2]octan-4-yl)carbamic acid (PubChem CID 134229689) has the molecular formula C9H13NO4 and a molecular weight of 199.21 g/mol. Its IUPAC name is (1-formyl-2-oxabicyclo[2.2.2]octan-4-yl)carbamic acid.

Molecular Properties

Compound Name(1-formyl-2-oxabicyclo[2.2.2]octan-4-yl)carbamic acid
PubChem CID134229689
Molecular FormulaC9H13NO4
Molecular Weight199.21 g/mol
Exact Mass199.08
IUPAC Name(1-formyl-2-oxabicyclo[2.2.2]octan-4-yl)carbamic acid
SMILESO=CC12CCC(NC(=O)O)(CC1)CO2
InChIInChI=1S/C9H13NO4/c11-5-9-3-1-8(2-4-9,6-14-9)10-7(12)13/h5,10H,1-4,6H2,(H,12,13)
InChIKeyRDOICAQXQODERY-UHFFFAOYSA-N
XLogP0.53
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1-phenyl-2-oxabicyclo[2.2.2]octan-4-yl)carbamic acid
CID 130431703
methyl 1-formyl-2-oxabicyclo[2.2.2]octane-4-carboxylate
CID 155894926
[1-(1-trimethylsilyloxyethenyl)-2-oxabicyclo[2.2.2]octan-4-yl]carbamic acid
CID 89315282
[1-(fluoromethyl)-2-oxabicyclo[2.1.1]hexan-4-yl]carbamic acid
CID 174223727
[4-(aminomethyl)-1-bicyclo[2.2.2]octanyl]carbamic acid
CID 174232006
[4-(hydroxymethyl)-1-bicyclo[2.2.1]heptanyl]carbamic acid
CID 67549106
N-[1-(hydroxymethyl)-2-oxabicyclo[2.1.1]hexan-4-yl]propanamide
CID 167084426
[1-[2-(7-methoxy-2-oxo-1,8-naphthyridin-1-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamic acid
CID 71151059
[(1R,2R)-1,2-diacetamido-2-(carboxyamino)cyclohexyl]carbamic acid
CID 87424561
2-ethenyloxirane-2-carboxylic acid
CID 175491624
2-[(2S)-2-prop-2-enoxyoxiran-2-yl]ethylcarbamic acid
CID 87757634
[4-(hydroxymethyl)oxan-4-yl]carbamic acid
CID 68806059

Frequently Asked Questions

What is the IUPAC name of (1-formyl-2-oxabicyclo[2.2.2]octan-4-yl)carbamic acid?
The IUPAC name of (1-formyl-2-oxabicyclo[2.2.2]octan-4-yl)carbamic acid (CID 134229689) is (1-formyl-2-oxabicyclo[2.2.2]octan-4-yl)carbamic acid.
What is the SMILES notation for (1-formyl-2-oxabicyclo[2.2.2]octan-4-yl)carbamic acid?
The canonical SMILES for (1-formyl-2-oxabicyclo[2.2.2]octan-4-yl)carbamic acid is O=CC12CCC(NC(=O)O)(CC1)CO2.
What is the InChIKey of (1-formyl-2-oxabicyclo[2.2.2]octan-4-yl)carbamic acid?
The InChIKey is RDOICAQXQODERY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO4/c11-5-9-3-1-8(2-4-9,6-14-9)10-7(12)13/h5,10H,1-4,6H2,(H,12,13).
What are the key properties of (1-formyl-2-oxabicyclo[2.2.2]octan-4-yl)carbamic acid?
(1-formyl-2-oxabicyclo[2.2.2]octan-4-yl)carbamic acid has a molecular weight of 199.21 g/mol, XLogP of 0.53, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-formyl-2-oxabicyclo[2.2.2]octan-4-yl)carbamic acid is sourced from PubChem (CID 134229689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).