(1S,2R,3R,4R)-3-[[3-(benzylcarbamoyl)phenyl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

C22H22N2O5 — CID 29011567

IUPAC(1S,2R,3R,4R)-3-[[3-(benzylcarbamoyl)phenyl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(NCc1ccccc1)c1cccc(NC(=O)[C@@H]2[C@@H](C(=O)O)[C@@H]3CC[C@H]2O3)c1
InChIInChI=1S/C22H22N2O5/c25-20(23-12-13-5-2-1-3-6-13)14-7-4-8-15(11-14)24-21(26)18-16-9-10-17(29-16)19(18)22(27)28/h1-8,11,16-19H,9-10,12H2,(H,23,25)(H,24,26)(H,27,28)/t16-,17+,18+,19+/m1/s1
InChIKeyQXSCOJXBBGMLPZ-XWSJACJDSA-N
MW394.43 g/mol
LogP2.43
Rot. Bonds6

About (1S,2R,3R,4R)-3-[[3-(benzylcarbamoyl)phenyl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

(1S,2R,3R,4R)-3-[[3-(benzylcarbamoyl)phenyl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 29011567) has the molecular formula C22H22N2O5 and a molecular weight of 394.43 g/mol. Its IUPAC name is (1S,2R,3R,4R)-3-[[3-(benzylcarbamoyl)phenyl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,3R,4R)-3-[[3-(benzylcarbamoyl)phenyl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID29011567
Molecular FormulaC22H22N2O5
Molecular Weight394.43 g/mol
Exact Mass394.15
IUPAC Name(1S,2R,3R,4R)-3-[[3-(benzylcarbamoyl)phenyl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(NCc1ccccc1)c1cccc(NC(=O)[C@@H]2[C@@H](C(=O)O)[C@@H]3CC[C@H]2O3)c1
InChIInChI=1S/C22H22N2O5/c25-20(23-12-13-5-2-1-3-6-13)14-7-4-8-15(11-14)24-21(26)18-16-9-10-17(29-16)19(18)22(27)28/h1-8,11,16-19H,9-10,12H2,(H,23,25)(H,24,26)(H,27,28)/t16-,17+,18+,19+/m1/s1
InChIKeyQXSCOJXBBGMLPZ-XWSJACJDSA-N
XLogP2.43
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,2R,3R,4S)-3-[(3-bromophenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 98211961
(1R,2S,3S,4R)-3-[(3-bromophenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 124535972
N-[3-(benzylcarbamoyl)phenyl]oxolane-2-carboxamide
CID 2971215
(1R,2R,3R,4R)-3-[(3-fluorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 6359767
(1S,2R,3S,4R)-3-[[3-(trifluoromethyl)phenyl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 11922432
(1R,4R)-3-[(3-ethynylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 24987817
3-(carbamoylamino)-N-[(4-cyclopropylphenyl)methyl]benzamide
CID 119048331
(1S,4R)-3-(pyridin-4-ylmethylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 70879765
N-benzyl-3-[(4-phenylbenzoyl)amino]benzamide
CID 28638755
N,N'-bis[3-(benzylcarbamoyl)phenyl]nonanediamide
CID 43887216
3-[(1-benzylpyrazol-4-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 3439709
(1R,2R,3R,4R)-3-(2-phenylethylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 99642307

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,4R)-3-[[3-(benzylcarbamoyl)phenyl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1S,2R,3R,4R)-3-[[3-(benzylcarbamoyl)phenyl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (CID 29011567) is (1S,2R,3R,4R)-3-[[3-(benzylcarbamoyl)phenyl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1S,2R,3R,4R)-3-[[3-(benzylcarbamoyl)phenyl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1S,2R,3R,4R)-3-[[3-(benzylcarbamoyl)phenyl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is O=C(NCc1ccccc1)c1cccc(NC(=O)[C@@H]2[C@@H](C(=O)O)[C@@H]3CC[C@H]2O3)c1.
What is the InChIKey of (1S,2R,3R,4R)-3-[[3-(benzylcarbamoyl)phenyl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is QXSCOJXBBGMLPZ-XWSJACJDSA-N. The full InChI is InChI=1S/C22H22N2O5/c25-20(23-12-13-5-2-1-3-6-13)14-7-4-8-15(11-14)24-21(26)18-16-9-10-17(29-16)19(18)22(27)28/h1-8,11,16-19H,9-10,12H2,(H,23,25)(H,24,26)(H,27,28)/t16-,17+,18+,19+/m1/s1.
What are the key properties of (1S,2R,3R,4R)-3-[[3-(benzylcarbamoyl)phenyl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
(1S,2R,3R,4R)-3-[[3-(benzylcarbamoyl)phenyl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 394.43 g/mol, XLogP of 2.43, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,4R)-3-[[3-(benzylcarbamoyl)phenyl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 29011567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).