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

C14H17NO3 — CID 130431703

IUPAC(1-phenyl-2-oxabicyclo[2.2.2]octan-4-yl)carbamic acid
SMILESO=C(O)NC12CCC(c3ccccc3)(CC1)OC2
InChIInChI=1S/C14H17NO3/c16-12(17)15-13-6-8-14(9-7-13,18-10-13)11-4-2-1-3-5-11/h1-5,15H,6-10H2,(H,16,17)
InChIKeySHGJXRMTMKUPGW-UHFFFAOYSA-N
MW247.29 g/mol
LogP2.49
Rot. Bonds2

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

(1-phenyl-2-oxabicyclo[2.2.2]octan-4-yl)carbamic acid (PubChem CID 130431703) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is (1-phenyl-2-oxabicyclo[2.2.2]octan-4-yl)carbamic acid.

Molecular Properties

Compound Name(1-phenyl-2-oxabicyclo[2.2.2]octan-4-yl)carbamic acid
PubChem CID130431703
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name(1-phenyl-2-oxabicyclo[2.2.2]octan-4-yl)carbamic acid
SMILESO=C(O)NC12CCC(c3ccccc3)(CC1)OC2
InChIInChI=1S/C14H17NO3/c16-12(17)15-13-6-8-14(9-7-13,18-10-13)11-4-2-1-3-5-11/h1-5,15H,6-10H2,(H,16,17)
InChIKeySHGJXRMTMKUPGW-UHFFFAOYSA-N
XLogP2.49
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-phenyl-2-oxabicyclo[2.2.2]octane-4-carboxylic acid;(1-phenyl-2-oxabicyclo[2.2.2]octan-4-yl)methanol
CID 157161478
(1-formyl-2-oxabicyclo[2.2.2]octan-4-yl)carbamic acid
CID 134229689
(2-methoxy-4-phenyl-1-bicyclo[2.2.2]octanyl)carbamic acid
CID 130431723
methyl 3-[4-(hydroxymethyl)-2-oxabicyclo[2.2.2]octan-1-yl]benzoate
CID 138584881
1-(5-methyl-2,2-diphenyl-1,3-dioxan-5-yl)ethanone
CID 90221549
1,1-dimethyl-3-(1-phenylcyclopropyl)urea
CID 11217964
N-(1-phenylcyclopropyl)propanamide
CID 110441332
(2S)-2-methyl-2-phenyloxirane
CID 11629614
N,N'-bis(1-phenylcyclopropyl)propanediamide
CID 166301287
(1R,5S)-1,5-diphenyl-6,7-dioxa-3λ6-thiabicyclo[3.2.2]nonane 3,3-dioxide
CID 10616425
(1-phenylcyclopropyl) acetate
CID 121216912
1-(2,6-dimethylphenyl)-3-(1-phenylcyclopropyl)urea
CID 110469284

Frequently Asked Questions

What is the IUPAC name of (1-phenyl-2-oxabicyclo[2.2.2]octan-4-yl)carbamic acid?
The IUPAC name of (1-phenyl-2-oxabicyclo[2.2.2]octan-4-yl)carbamic acid (CID 130431703) is (1-phenyl-2-oxabicyclo[2.2.2]octan-4-yl)carbamic acid.
What is the SMILES notation for (1-phenyl-2-oxabicyclo[2.2.2]octan-4-yl)carbamic acid?
The canonical SMILES for (1-phenyl-2-oxabicyclo[2.2.2]octan-4-yl)carbamic acid is O=C(O)NC12CCC(c3ccccc3)(CC1)OC2.
What is the InChIKey of (1-phenyl-2-oxabicyclo[2.2.2]octan-4-yl)carbamic acid?
The InChIKey is SHGJXRMTMKUPGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c16-12(17)15-13-6-8-14(9-7-13,18-10-13)11-4-2-1-3-5-11/h1-5,15H,6-10H2,(H,16,17).
What are the key properties of (1-phenyl-2-oxabicyclo[2.2.2]octan-4-yl)carbamic acid?
(1-phenyl-2-oxabicyclo[2.2.2]octan-4-yl)carbamic acid has a molecular weight of 247.29 g/mol, XLogP of 2.49, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-phenyl-2-oxabicyclo[2.2.2]octan-4-yl)carbamic acid is sourced from PubChem (CID 130431703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).