1-[(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid

C17H21FN2O4 — CID 122009406

IUPAC1-[(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)NC2CCCOc3c(F)cccc32)C1
InChIInChI=1S/C17H21FN2O4/c1-17(15(21)22)7-8-20(10-17)16(23)19-13-6-3-9-24-14-11(13)4-2-5-12(14)18/h2,4-5,13H,3,6-10H2,1H3,(H,19,23)(H,21,22)
InChIKeyJJHWNHSPRRWCSL-UHFFFAOYSA-N
MW336.36 g/mol
LogP2.55
Rot. Bonds2

About 1-[(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid

1-[(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 122009406) has the molecular formula C17H21FN2O4 and a molecular weight of 336.36 g/mol. Its IUPAC name is 1-[(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID122009406
Molecular FormulaC17H21FN2O4
Molecular Weight336.36 g/mol
Exact Mass336.15
IUPAC Name1-[(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)NC2CCCOc3c(F)cccc32)C1
InChIInChI=1S/C17H21FN2O4/c1-17(15(21)22)7-8-20(10-17)16(23)19-13-6-3-9-24-14-11(13)4-2-5-12(14)18/h2,4-5,13H,3,6-10H2,1H3,(H,19,23)(H,21,22)
InChIKeyJJHWNHSPRRWCSL-UHFFFAOYSA-N
XLogP2.55
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.36
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid (CID 122009406) is 1-[(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid is CC1(C(=O)O)CCN(C(=O)NC2CCCOc3c(F)cccc32)C1.
What is the InChIKey of 1-[(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is JJHWNHSPRRWCSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN2O4/c1-17(15(21)22)7-8-20(10-17)16(23)19-13-6-3-9-24-14-11(13)4-2-5-12(14)18/h2,4-5,13H,3,6-10H2,1H3,(H,19,23)(H,21,22).
What are the key properties of 1-[(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
1-[(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 336.36 g/mol, XLogP of 2.55, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122009406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).