[1-[(3S)-1-(5-fluoro-9-oxoxanthen-3-yl)pyrrolidin-3-yl]-2-methylpropan-2-yl]carbamic acid

C22H23FN2O4 — CID 175227377

IUPAC[1-[(3S)-1-(5-fluoro-9-oxoxanthen-3-yl)pyrrolidin-3-yl]-2-methylpropan-2-yl]carbamic acid
SMILESCC(C)(C[C@@H]1CCN(c2ccc3c(=O)c4cccc(F)c4oc3c2)C1)NC(=O)O
InChIInChI=1S/C22H23FN2O4/c1-22(2,24-21(27)28)11-13-8-9-25(12-13)14-6-7-15-18(10-14)29-20-16(19(15)26)4-3-5-17(20)23/h3-7,10,13,24H,8-9,11-12H2,1-2H3,(H,27,28)/t13-/m0/s1
InChIKeyUPBSPMADDTXEPU-ZDUSSCGKSA-N
MW398.43 g/mol
LogP4.35
Rot. Bonds4

About [1-[(3S)-1-(5-fluoro-9-oxoxanthen-3-yl)pyrrolidin-3-yl]-2-methylpropan-2-yl]carbamic acid

[1-[(3S)-1-(5-fluoro-9-oxoxanthen-3-yl)pyrrolidin-3-yl]-2-methylpropan-2-yl]carbamic acid (PubChem CID 175227377) has the molecular formula C22H23FN2O4 and a molecular weight of 398.43 g/mol. Its IUPAC name is [1-[(3S)-1-(5-fluoro-9-oxoxanthen-3-yl)pyrrolidin-3-yl]-2-methylpropan-2-yl]carbamic acid.

Molecular Properties

Compound Name[1-[(3S)-1-(5-fluoro-9-oxoxanthen-3-yl)pyrrolidin-3-yl]-2-methylpropan-2-yl]carbamic acid
PubChem CID175227377
Molecular FormulaC22H23FN2O4
Molecular Weight398.43 g/mol
Exact Mass398.16
IUPAC Name[1-[(3S)-1-(5-fluoro-9-oxoxanthen-3-yl)pyrrolidin-3-yl]-2-methylpropan-2-yl]carbamic acid
SMILESCC(C)(C[C@@H]1CCN(c2ccc3c(=O)c4cccc(F)c4oc3c2)C1)NC(=O)O
InChIInChI=1S/C22H23FN2O4/c1-22(2,24-21(27)28)11-13-8-9-25(12-13)14-6-7-15-18(10-14)29-20-16(19(15)26)4-3-5-17(20)23/h3-7,10,13,24H,8-9,11-12H2,1-2H3,(H,27,28)/t13-/m0/s1
InChIKeyUPBSPMADDTXEPU-ZDUSSCGKSA-N
XLogP4.35
TPSA82.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.43
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[(3S)-1-(5-fluoro-9-oxoxanthen-3-yl)pyrrolidin-3-yl]-2-methylpropan-2-yl]carbamic acid?
The IUPAC name of [1-[(3S)-1-(5-fluoro-9-oxoxanthen-3-yl)pyrrolidin-3-yl]-2-methylpropan-2-yl]carbamic acid (CID 175227377) is [1-[(3S)-1-(5-fluoro-9-oxoxanthen-3-yl)pyrrolidin-3-yl]-2-methylpropan-2-yl]carbamic acid.
What is the SMILES notation for [1-[(3S)-1-(5-fluoro-9-oxoxanthen-3-yl)pyrrolidin-3-yl]-2-methylpropan-2-yl]carbamic acid?
The canonical SMILES for [1-[(3S)-1-(5-fluoro-9-oxoxanthen-3-yl)pyrrolidin-3-yl]-2-methylpropan-2-yl]carbamic acid is CC(C)(C[C@@H]1CCN(c2ccc3c(=O)c4cccc(F)c4oc3c2)C1)NC(=O)O.
What is the InChIKey of [1-[(3S)-1-(5-fluoro-9-oxoxanthen-3-yl)pyrrolidin-3-yl]-2-methylpropan-2-yl]carbamic acid?
The InChIKey is UPBSPMADDTXEPU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H23FN2O4/c1-22(2,24-21(27)28)11-13-8-9-25(12-13)14-6-7-15-18(10-14)29-20-16(19(15)26)4-3-5-17(20)23/h3-7,10,13,24H,8-9,11-12H2,1-2H3,(H,27,28)/t13-/m0/s1.
What are the key properties of [1-[(3S)-1-(5-fluoro-9-oxoxanthen-3-yl)pyrrolidin-3-yl]-2-methylpropan-2-yl]carbamic acid?
[1-[(3S)-1-(5-fluoro-9-oxoxanthen-3-yl)pyrrolidin-3-yl]-2-methylpropan-2-yl]carbamic acid has a molecular weight of 398.43 g/mol, XLogP of 4.35, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3S)-1-(5-fluoro-9-oxoxanthen-3-yl)pyrrolidin-3-yl]-2-methylpropan-2-yl]carbamic acid is sourced from PubChem (CID 175227377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).