N-[(1S,3S)-3-(4-fluorophenyl)cyclopentyl]-2,3-dihydro-1,4-dioxine-5-carboxamide

C16H18FNO3 — CID 125140053

IUPACN-[(1S,3S)-3-(4-fluorophenyl)cyclopentyl]-2,3-dihydro-1,4-dioxine-5-carboxamide
SMILESO=C(N[C@H]1CC[C@H](c2ccc(F)cc2)C1)C1=COCCO1
InChIInChI=1S/C16H18FNO3/c17-13-4-1-11(2-5-13)12-3-6-14(9-12)18-16(19)15-10-20-7-8-21-15/h1-2,4-5,10,12,14H,3,6-9H2,(H,18,19)/t12-,14-/m0/s1
InChIKeyVQFMQAGAKWCYNI-JSGCOSHPSA-N
MW291.32 g/mol
LogP2.47
Rot. Bonds3

About N-[(1S,3S)-3-(4-fluorophenyl)cyclopentyl]-2,3-dihydro-1,4-dioxine-5-carboxamide

N-[(1S,3S)-3-(4-fluorophenyl)cyclopentyl]-2,3-dihydro-1,4-dioxine-5-carboxamide (PubChem CID 125140053) has the molecular formula C16H18FNO3 and a molecular weight of 291.32 g/mol. Its IUPAC name is N-[(1S,3S)-3-(4-fluorophenyl)cyclopentyl]-2,3-dihydro-1,4-dioxine-5-carboxamide.

Molecular Properties

Compound NameN-[(1S,3S)-3-(4-fluorophenyl)cyclopentyl]-2,3-dihydro-1,4-dioxine-5-carboxamide
PubChem CID125140053
Molecular FormulaC16H18FNO3
Molecular Weight291.32 g/mol
Exact Mass291.13
IUPAC NameN-[(1S,3S)-3-(4-fluorophenyl)cyclopentyl]-2,3-dihydro-1,4-dioxine-5-carboxamide
SMILESO=C(N[C@H]1CC[C@H](c2ccc(F)cc2)C1)C1=COCCO1
InChIInChI=1S/C16H18FNO3/c17-13-4-1-11(2-5-13)12-3-6-14(9-12)18-16(19)15-10-20-7-8-21-15/h1-2,4-5,10,12,14H,3,6-9H2,(H,18,19)/t12-,14-/m0/s1
InChIKeyVQFMQAGAKWCYNI-JSGCOSHPSA-N
XLogP2.47
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.32
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,3S)-3-(4-fluorophenyl)cyclopentyl]-2,3-dihydro-1,4-dioxine-5-carboxamide?
The IUPAC name of N-[(1S,3S)-3-(4-fluorophenyl)cyclopentyl]-2,3-dihydro-1,4-dioxine-5-carboxamide (CID 125140053) is N-[(1S,3S)-3-(4-fluorophenyl)cyclopentyl]-2,3-dihydro-1,4-dioxine-5-carboxamide.
What is the SMILES notation for N-[(1S,3S)-3-(4-fluorophenyl)cyclopentyl]-2,3-dihydro-1,4-dioxine-5-carboxamide?
The canonical SMILES for N-[(1S,3S)-3-(4-fluorophenyl)cyclopentyl]-2,3-dihydro-1,4-dioxine-5-carboxamide is O=C(N[C@H]1CC[C@H](c2ccc(F)cc2)C1)C1=COCCO1.
What is the InChIKey of N-[(1S,3S)-3-(4-fluorophenyl)cyclopentyl]-2,3-dihydro-1,4-dioxine-5-carboxamide?
The InChIKey is VQFMQAGAKWCYNI-JSGCOSHPSA-N. The full InChI is InChI=1S/C16H18FNO3/c17-13-4-1-11(2-5-13)12-3-6-14(9-12)18-16(19)15-10-20-7-8-21-15/h1-2,4-5,10,12,14H,3,6-9H2,(H,18,19)/t12-,14-/m0/s1.
What are the key properties of N-[(1S,3S)-3-(4-fluorophenyl)cyclopentyl]-2,3-dihydro-1,4-dioxine-5-carboxamide?
N-[(1S,3S)-3-(4-fluorophenyl)cyclopentyl]-2,3-dihydro-1,4-dioxine-5-carboxamide has a molecular weight of 291.32 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,3S)-3-(4-fluorophenyl)cyclopentyl]-2,3-dihydro-1,4-dioxine-5-carboxamide is sourced from PubChem (CID 125140053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).