[1-[(6-fluoro-3,4-dihydro-2H-chromen-3-yl)carbamoyl]pyrrolidin-3-yl] N,N-dimethylcarbamate

C17H22FN3O4 — CID 167812670

IUPAC[1-[(6-fluoro-3,4-dihydro-2H-chromen-3-yl)carbamoyl]pyrrolidin-3-yl] N,N-dimethylcarbamate
SMILESCN(C)C(=O)OC1CCN(C(=O)NC2COc3ccc(F)cc3C2)C1
InChIInChI=1S/C17H22FN3O4/c1-20(2)17(23)25-14-5-6-21(9-14)16(22)19-13-8-11-7-12(18)3-4-15(11)24-10-13/h3-4,7,13-14H,5-6,8-10H2,1-2H3,(H,19,22)
InChIKeyMQWAYPLYXGNQKW-UHFFFAOYSA-N
MW351.38 g/mol
LogP1.61
Rot. Bonds2

About [1-[(6-fluoro-3,4-dihydro-2H-chromen-3-yl)carbamoyl]pyrrolidin-3-yl] N,N-dimethylcarbamate

[1-[(6-fluoro-3,4-dihydro-2H-chromen-3-yl)carbamoyl]pyrrolidin-3-yl] N,N-dimethylcarbamate (PubChem CID 167812670) has the molecular formula C17H22FN3O4 and a molecular weight of 351.38 g/mol. Its IUPAC name is [1-[(6-fluoro-3,4-dihydro-2H-chromen-3-yl)carbamoyl]pyrrolidin-3-yl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[1-[(6-fluoro-3,4-dihydro-2H-chromen-3-yl)carbamoyl]pyrrolidin-3-yl] N,N-dimethylcarbamate
PubChem CID167812670
Molecular FormulaC17H22FN3O4
Molecular Weight351.38 g/mol
Exact Mass351.16
IUPAC Name[1-[(6-fluoro-3,4-dihydro-2H-chromen-3-yl)carbamoyl]pyrrolidin-3-yl] N,N-dimethylcarbamate
SMILESCN(C)C(=O)OC1CCN(C(=O)NC2COc3ccc(F)cc3C2)C1
InChIInChI=1S/C17H22FN3O4/c1-20(2)17(23)25-14-5-6-21(9-14)16(22)19-13-8-11-7-12(18)3-4-15(11)24-10-13/h3-4,7,13-14H,5-6,8-10H2,1-2H3,(H,19,22)
InChIKeyMQWAYPLYXGNQKW-UHFFFAOYSA-N
XLogP1.61
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.38
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-[(6-fluoro-3,4-dihydro-2H-chromen-3-yl)carbamoyl]pyrrolidin-3-yl] N,N-dimethylcarbamate?
The IUPAC name of [1-[(6-fluoro-3,4-dihydro-2H-chromen-3-yl)carbamoyl]pyrrolidin-3-yl] N,N-dimethylcarbamate (CID 167812670) is [1-[(6-fluoro-3,4-dihydro-2H-chromen-3-yl)carbamoyl]pyrrolidin-3-yl] N,N-dimethylcarbamate.
What is the SMILES notation for [1-[(6-fluoro-3,4-dihydro-2H-chromen-3-yl)carbamoyl]pyrrolidin-3-yl] N,N-dimethylcarbamate?
The canonical SMILES for [1-[(6-fluoro-3,4-dihydro-2H-chromen-3-yl)carbamoyl]pyrrolidin-3-yl] N,N-dimethylcarbamate is CN(C)C(=O)OC1CCN(C(=O)NC2COc3ccc(F)cc3C2)C1.
What is the InChIKey of [1-[(6-fluoro-3,4-dihydro-2H-chromen-3-yl)carbamoyl]pyrrolidin-3-yl] N,N-dimethylcarbamate?
The InChIKey is MQWAYPLYXGNQKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN3O4/c1-20(2)17(23)25-14-5-6-21(9-14)16(22)19-13-8-11-7-12(18)3-4-15(11)24-10-13/h3-4,7,13-14H,5-6,8-10H2,1-2H3,(H,19,22).
What are the key properties of [1-[(6-fluoro-3,4-dihydro-2H-chromen-3-yl)carbamoyl]pyrrolidin-3-yl] N,N-dimethylcarbamate?
[1-[(6-fluoro-3,4-dihydro-2H-chromen-3-yl)carbamoyl]pyrrolidin-3-yl] N,N-dimethylcarbamate has a molecular weight of 351.38 g/mol, XLogP of 1.61, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(6-fluoro-3,4-dihydro-2H-chromen-3-yl)carbamoyl]pyrrolidin-3-yl] N,N-dimethylcarbamate is sourced from PubChem (CID 167812670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).