3-[[(2S,3R)-2-(4-chloro-3-fluorophenyl)oxolan-3-yl]amino]cyclopentane-1-carbonitrile

C16H18ClFN2O — CID 139021592

IUPAC3-[[(2S,3R)-2-(4-chloro-3-fluorophenyl)oxolan-3-yl]amino]cyclopentane-1-carbonitrile
SMILESN#CC1CCC(N[C@@H]2CCO[C@H]2c2ccc(Cl)c(F)c2)C1
InChIInChI=1S/C16H18ClFN2O/c17-13-4-2-11(8-14(13)18)16-15(5-6-21-16)20-12-3-1-10(7-12)9-19/h2,4,8,10,12,15-16,20H,1,3,5-7H2/t10?,12?,15-,16+/m1/s1
InChIKeyGRMYRCNVYAYWAF-LJAJZUIYSA-N
MW308.78 g/mol
LogP3.59
Rot. Bonds3

About 3-[[(2S,3R)-2-(4-chloro-3-fluorophenyl)oxolan-3-yl]amino]cyclopentane-1-carbonitrile

3-[[(2S,3R)-2-(4-chloro-3-fluorophenyl)oxolan-3-yl]amino]cyclopentane-1-carbonitrile (PubChem CID 139021592) has the molecular formula C16H18ClFN2O and a molecular weight of 308.78 g/mol. Its IUPAC name is 3-[[(2S,3R)-2-(4-chloro-3-fluorophenyl)oxolan-3-yl]amino]cyclopentane-1-carbonitrile.

Molecular Properties

Compound Name3-[[(2S,3R)-2-(4-chloro-3-fluorophenyl)oxolan-3-yl]amino]cyclopentane-1-carbonitrile
PubChem CID139021592
Molecular FormulaC16H18ClFN2O
Molecular Weight308.78 g/mol
Exact Mass308.11
IUPAC Name3-[[(2S,3R)-2-(4-chloro-3-fluorophenyl)oxolan-3-yl]amino]cyclopentane-1-carbonitrile
SMILESN#CC1CCC(N[C@@H]2CCO[C@H]2c2ccc(Cl)c(F)c2)C1
InChIInChI=1S/C16H18ClFN2O/c17-13-4-2-11(8-14(13)18)16-15(5-6-21-16)20-12-3-1-10(7-12)9-19/h2,4,8,10,12,15-16,20H,1,3,5-7H2/t10?,12?,15-,16+/m1/s1
InChIKeyGRMYRCNVYAYWAF-LJAJZUIYSA-N
XLogP3.59
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.78
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2S,3R)-2-(4-chloro-3-fluorophenyl)oxolan-3-yl]amino]cyclopentane-1-carbonitrile?
The IUPAC name of 3-[[(2S,3R)-2-(4-chloro-3-fluorophenyl)oxolan-3-yl]amino]cyclopentane-1-carbonitrile (CID 139021592) is 3-[[(2S,3R)-2-(4-chloro-3-fluorophenyl)oxolan-3-yl]amino]cyclopentane-1-carbonitrile.
What is the SMILES notation for 3-[[(2S,3R)-2-(4-chloro-3-fluorophenyl)oxolan-3-yl]amino]cyclopentane-1-carbonitrile?
The canonical SMILES for 3-[[(2S,3R)-2-(4-chloro-3-fluorophenyl)oxolan-3-yl]amino]cyclopentane-1-carbonitrile is N#CC1CCC(N[C@@H]2CCO[C@H]2c2ccc(Cl)c(F)c2)C1.
What is the InChIKey of 3-[[(2S,3R)-2-(4-chloro-3-fluorophenyl)oxolan-3-yl]amino]cyclopentane-1-carbonitrile?
The InChIKey is GRMYRCNVYAYWAF-LJAJZUIYSA-N. The full InChI is InChI=1S/C16H18ClFN2O/c17-13-4-2-11(8-14(13)18)16-15(5-6-21-16)20-12-3-1-10(7-12)9-19/h2,4,8,10,12,15-16,20H,1,3,5-7H2/t10?,12?,15-,16+/m1/s1.
What are the key properties of 3-[[(2S,3R)-2-(4-chloro-3-fluorophenyl)oxolan-3-yl]amino]cyclopentane-1-carbonitrile?
3-[[(2S,3R)-2-(4-chloro-3-fluorophenyl)oxolan-3-yl]amino]cyclopentane-1-carbonitrile has a molecular weight of 308.78 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S,3R)-2-(4-chloro-3-fluorophenyl)oxolan-3-yl]amino]cyclopentane-1-carbonitrile is sourced from PubChem (CID 139021592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).