3-[5-(4-chlorophenyl)-1H-pyrrol-2-yl]-N-[(1S,5R,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]propanamide

C19H21ClN2O2 — CID 91761948

IUPAC3-[5-(4-chlorophenyl)-1H-pyrrol-2-yl]-N-[(1S,5R,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]propanamide
SMILESO=C(CCc1ccc(-c2ccc(Cl)cc2)[nH]1)N[C@@H]1C[C@@H]2OCC[C@@H]21
InChIInChI=1S/C19H21ClN2O2/c20-13-3-1-12(2-4-13)16-7-5-14(21-16)6-8-19(23)22-17-11-18-15(17)9-10-24-18/h1-5,7,15,17-18,21H,6,8-11H2,(H,22,23)/t15-,17-,18+/m1/s1
InChIKeyDSHFPXMVEDWCRB-NXHRZFHOSA-N
MW344.84 g/mol
LogP3.56
Rot. Bonds5

About 3-[5-(4-chlorophenyl)-1H-pyrrol-2-yl]-N-[(1S,5R,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]propanamide

3-[5-(4-chlorophenyl)-1H-pyrrol-2-yl]-N-[(1S,5R,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]propanamide (PubChem CID 91761948) has the molecular formula C19H21ClN2O2 and a molecular weight of 344.84 g/mol. Its IUPAC name is 3-[5-(4-chlorophenyl)-1H-pyrrol-2-yl]-N-[(1S,5R,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]propanamide.

Molecular Properties

Compound Name3-[5-(4-chlorophenyl)-1H-pyrrol-2-yl]-N-[(1S,5R,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]propanamide
PubChem CID91761948
Molecular FormulaC19H21ClN2O2
Molecular Weight344.84 g/mol
Exact Mass344.13
IUPAC Name3-[5-(4-chlorophenyl)-1H-pyrrol-2-yl]-N-[(1S,5R,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]propanamide
SMILESO=C(CCc1ccc(-c2ccc(Cl)cc2)[nH]1)N[C@@H]1C[C@@H]2OCC[C@@H]21
InChIInChI=1S/C19H21ClN2O2/c20-13-3-1-12(2-4-13)16-7-5-14(21-16)6-8-19(23)22-17-11-18-15(17)9-10-24-18/h1-5,7,15,17-18,21H,6,8-11H2,(H,22,23)/t15-,17-,18+/m1/s1
InChIKeyDSHFPXMVEDWCRB-NXHRZFHOSA-N
XLogP3.56
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.84
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-chlorophenyl)-1H-pyrrol-2-yl]-N-[(1S,5R,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]propanamide?
The IUPAC name of 3-[5-(4-chlorophenyl)-1H-pyrrol-2-yl]-N-[(1S,5R,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]propanamide (CID 91761948) is 3-[5-(4-chlorophenyl)-1H-pyrrol-2-yl]-N-[(1S,5R,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]propanamide.
What is the SMILES notation for 3-[5-(4-chlorophenyl)-1H-pyrrol-2-yl]-N-[(1S,5R,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]propanamide?
The canonical SMILES for 3-[5-(4-chlorophenyl)-1H-pyrrol-2-yl]-N-[(1S,5R,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]propanamide is O=C(CCc1ccc(-c2ccc(Cl)cc2)[nH]1)N[C@@H]1C[C@@H]2OCC[C@@H]21.
What is the InChIKey of 3-[5-(4-chlorophenyl)-1H-pyrrol-2-yl]-N-[(1S,5R,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]propanamide?
The InChIKey is DSHFPXMVEDWCRB-NXHRZFHOSA-N. The full InChI is InChI=1S/C19H21ClN2O2/c20-13-3-1-12(2-4-13)16-7-5-14(21-16)6-8-19(23)22-17-11-18-15(17)9-10-24-18/h1-5,7,15,17-18,21H,6,8-11H2,(H,22,23)/t15-,17-,18+/m1/s1.
What are the key properties of 3-[5-(4-chlorophenyl)-1H-pyrrol-2-yl]-N-[(1S,5R,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]propanamide?
3-[5-(4-chlorophenyl)-1H-pyrrol-2-yl]-N-[(1S,5R,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]propanamide has a molecular weight of 344.84 g/mol, XLogP of 3.56, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-chlorophenyl)-1H-pyrrol-2-yl]-N-[(1S,5R,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]propanamide is sourced from PubChem (CID 91761948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).